Welcome to our Reaxys webinar!
Searching for Inorganic and Organometallic Substances in Reaxys
Your presenter: Chris FlemmingYour host: Ani Marrs
Your host: Ani Marrs Your presenter: Chris Flemming
Welcome to our Reaxys webinar!
Searching for Inorganic and Organometallic Substances in Reaxys
Need to know
• Webinar control panel:‘chat’ for questions or ‘ask a question’minimize option for full screen view
• Q&A after presentation
Welcome to our Reaxys webinar!
Searching for Inorganic and Organometallic Substances in Reaxys
Ceramics
Materials
Glass
Alloys
Biomolecules
BatteriesPolymers
Dyes
Electronics
Agenda
• 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
Inorganics
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?
How do I formulate the query?
7772-99-8 Stannous chlorideTin (ii) chlorideTin dichloride
Cl2SnSnCl2
Structure Name Molecular CAS #Formula
Generate a Structure
Copper sulfate
Form-based Tab - Identification Data Fields
CAS number, Name, and Molecular formula fields
CAS Number
CAS number, Name, and Molecular formula fields
Include hyphens 7758-99-8
Retrieves 1 substance
Molecular Formula
CAS number, Name, and Molecular formula fields
Best to use:
Alphabetical order
Capital letters when appropriateCuO4S
Retrieves 9 substances
These formats also work:
Cu(SO4)CuSO4O4CuS
Ranges and wildcards allowed
Chemical Name
CAS number, Name, and Molecular formula fields
Capital letters not necessary
Wildcards allowed
Use operators: is, starts with, ends with, and contains
copper sulfate
Retrieves 3 substances
Chemical Name - Index
CAS number, Name, and Molecular formula fields
Use the Index to select names
copper sulfate
Retrieves 6 substances
CAS number
Name
Molecular Formula
Advanced Tab
The Advanced Search tab offers hundreds of searchable fields and data operators for creative querying.
Advanced Tab - Name and CAS number fields
Retrieves 224 substances,i.e. “triphosgene” “phosgenedichloromethane”
Retrieves 90 substances, i.e.
“phosgene-pyridin” “[(11)C]phosgene”
IDE.RN =7758-99-8Retrieves 51 substances, i.e. “phosgene” “phosgene, (20percent)”
Advanced Search queries use the following syntax:
<fieldcode> <operator> <field value>
“Best” of several CAS numbers.
IDE.CN = phosgeneIDE.CN = *phosgene*IDE.CNS = phosgene
Advanced Tab – Molecular Formula fields
Advanced Tab – Molecular Formula fields (Linear Structure Field)
Use alphabetical order
For multi-fragment compounds theMol. formulas of individual fragments are separated from one another byasterisks (*).
For doped compounds, the formulas of the dopants are separated from the basiscompound by the designation “dot”.
IDE.LSF='CrdotSn'Use the Linear StructureFormula field when searching for compoundswith a particular charge
Use the Linear StructureFormula field when searching for doped compounds.
tin-doped chromiumIDE.LSF='Zr(4+)*O4Si(4-)' Zirconium silicate
This field is searchable but not displayable
Advanced Tab – Molecular Formula fields (Fragment MF Field)
Use the Fragment MolecularFormula field to retrieveall compounds containing a givenfragment, and the fragmentsthemselves.
Find substances containinghexacyanoferrate(III)fragments
IDE.FMF = 'C6FeN6(3-)*'
IDE.MOFO = 'Ba2Cu3O(6-8)'
Advanced Tab – Molecular Formula fields (MF Range Field)
The MF Range field allows the searching of ranges with molecular formula. It is calculated during the search "on the fly".
This field is searchable but not displayable
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 %.
Alloys
Organometallics and Coordination Compounds
Strategies
Use templates
8-membered ring
5-membered ring
6-membered ring
7-membered ring
Strategies
Use Link Nodes
Strategies
Use bond Types
Drag bonds to a common point
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'
Poll
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Questions and Answers
Thank You
For more information and questions please contact [email protected]
Our next Reaxys webinar will be June 21 and will it will be an introduction to Reaxys.
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Go to www.trainingdesk.elsevier.com/reaxys for all training related materials
