searching for inorganic organometallic substances in reaxys 2013

Christine FlemmingElsevier Product Training ManagerNovember 19, 2013

SEARCHING FOR INORGANIC AND ORGANOMETALLIC

SUBSTANCES IN REAXYS

Webinar presented November 19, 2013

Look for the slides and webinar recordings on SlideShare and YouTube

Ceramics

Materials

Glass

Alloys

Biomolecules

BatteriesPolymers

Dyes

Electronics

•Search for inorganic substances using name, molecular formula, and structure queries

•Search for organometallic and coordination compounds using structure queries

•Search for organometallic and coordination compounds using ligand codes

AGENDA

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INORGANICS

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I NEED INFORMATION…….

Is there any information on tin-doped chromium?

Are there any examples of reactions using Tin chloride as a catalyst?

How can I find property data for copper sulfate?

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HOW DO I FORMULATE THE QUERY?

7772-99-8 Stannous chlorideTin (ii) chlorideTin dichloride

Cl2SnSnCl2

Structure Name Molecular CAS # Formula

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CREATE A STRUCTURE

FROM A NAMECyanogen bromide

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CAS number, Name, and Molecular formula fields

NAMES AND FORMULAS

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Include hyphens

Retrieves 1 substance

506-68-3

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MOLECULAR FORMULABest to use:

Alphabetical order

Capital letters when appropriateRanges and wildcards allowed

CNBr

These formats also work:CBrNBrCN

Retrieves 27 substances

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CHEMICAL NAME

Retrieves 5 substances

Capital letters not necessary

Wildcards allowed

Use operators: is, starts with, ends with, and contains

cyanogen bromide

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CHEMICAL NAME INDEX

Use the Index to select names

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MORE FIELDS AVAILABLE

1.

2.3.

4.

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PREFERRED RN

Preferred Registry Number

“Best” of several CAS numbers

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CHEMICAL NAME SEGMENT

Chemical Name field

“is” 9

“starts with” 97 “ends with” 51

“contains” 228

Chemical Name Segment field 172

Difference between “CN” field and “CNS” field

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MORE MOLECULAR FORMULA FIELDS

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LINEAR STRUCTURE FORMULA FIELD

Use alphabetical order

Use the Linear Structure Formula field when searching for:

• Doped compounds• Compounds with a particular charge

For doped compounds, the formulas of the dopants are separated from the basis compound by the designation “dot”: Tin-doped chromium

CrdotSn

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LINEAR STRUCTURE FORMULA FIELD

Use alphabetical order

Use the Linear Structure Formula field when searching for:

• Doped compounds• Compounds with a particular charge

For multi-fragment compounds the Mol. formulas of individual fragments are separated from one another by asterisks (*).

Zirconium silicate

Zr(4+)*O4Si(4-)

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FRAGMENT MOLECULAR FORMULA FIELD This field is searchable but not displayable

Use the Fragment Molecular Formula field to retrieve all compounds containing a given fragment, and the fragments themselves.

Find substances containing hexacyanoferrate(III) fragments

C6FeN6(3-)*

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MF RANGE FIELD

This field is searchable but not displayable

The MF Range field allows the searching of ranges with molecular formula. It is calculated during the search "on the fly".

Ba2Cu3O(6-8)

Search for substances containing Barium, copper, and a variable amount of oxygen

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ALLOYS

This field enables you to search for alloys, glasses and ceramic materials. The content of each constituent, an element or compound, is displayed in the results by a percentage value. The percentage may be shown as weight %, atom %, volume %, or unknown %.  

Ag2Mg

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STRATEGIES

Use templates

Results from the previous query

8-membered ring

5-membered ring

6-membered ring

7-membered ring

STRATEGIES

Use Link Nodes

STRATEGIES

Use Link Nodes

STRATEGIES

Use bond Types

STRATEGIESUse bond Types

Drag bonds to a common point, then add the Pd

Object>

2.

3. 5.4.

6.

1.

LIGAND SEARCH FIELDS

One-center ligand

Multi-center ligand

LIGAND CODES

Use these field codes when setting up your queries

There are also “special” ligand fields

EXAMPLE

Find substances where iron is bonded to at least one CO, at least one C, and also bonded to anything else.

Query is: LIGO.BASE = 'fe*' AND LIGO.FORM = 'l' AND LIGO.FORM = 'co'

THANK YOU

Please complete the survey that appears at the end of this webinarThank you!

Next webinar:

Tomorrow, Nov. 20, 2013Reaxys Medicinal Chemistry10:00 AM – 10:45 AM EDT

c.flemming@elsevier.com