searching for inorganic organometallic substances in reaxys 2013

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These are the slides from the Reaxys webinar presented on November 19, 2013


  • 1. SEARCHING FOR INORGANIC AND ORGANOMETALLIC SUBSTANCES IN REAXYSWebinar presented November 19, 2013Christine Flemming Elsevier Product Training Manager November 19, 2013

2. Look for the slides and webinar recordings on SlideShare and YouTube 3. Alloys DyesGlass MaterialsElectronicsBiomolecules PolymersCeramicsBatteries 4. AGENDA Search for inorganic substances using name, molecular formula, and structure queries Search for organometallic and coordination compounds using structure queriesSearch for organometallic and coordination compounds using ligand codes 5. INORGANICS5 6. I NEED INFORMATION.How can I find property data for copper sulfate?Are there any examples of reactions using Tin chloride as a catalyst?Is there any information on tin-doped chromium?6 7. HOW DO I FORMULATE THE QUERY?StructureName Stannous chloride Tin (ii) chloride Tin dichlorideMolecular Formula Cl2Sn SnCl2CAS # 7772-99-87 8. Cyanogen bromideCREATE A STRUCTURE FROM A NAME8 9. NAMES AND FORMULASCAS number, Name, and Molecular formula fields9 10. Include hyphens506-68-3Retrieves 1 substance10 11. MOLECULAR FORMULA Best to use: Alphabetical order CNBrCapital letters when appropriate Ranges and wildcards allowedThese formats also work: CBrN BrCNRetrieves 27 substances11 12. CHEMICAL NAME Capital letters not necessarycyanogen bromideWildcards allowed Use operators: is, starts with, ends with, and containsRetrieves 5 substances 12 13. CHEMICAL NAME INDEXUse the Index to select names13 14. MORE FIELDS AVAILABLE1. 15. PREFERRED RNPreferred Registry Number Best of several CAS numbers 15 16. CHEMICAL NAME SEGMENTDifference between CN field and CNS fieldChemical Name field is9starts with97ends with51contains228Chemical Name Segment field17216 17. MORE MOLECULAR FORMULA FIELDS17 18. LINEAR STRUCTURE FORMULA FIELD Use the Linear Structure Formula field when searching for: Doped compounds Compounds with a particular chargeFor doped compounds, the formulas of the dopants are separated from the basis compound by the designation dot: Tin-doped chromium Use alphabetical orderCrdotSn18 19. LINEAR STRUCTURE FORMULA FIELD Use the Linear Structure Formula field when searching for: Doped compounds Compounds with a particular chargeFor multi-fragment compounds the Mol. formulas of individual fragments are separated from one another by asterisks (*). Zirconium silicate Use alphabetical orderZr(4+)*O4Si(4-)19 20. 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) fragmentsC6FeN6(3-)*20 21. 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".Search for substances containing Barium, copper, and a variable amount of oxygenBa2Cu3O(6-8)21 22. 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 %.Ag2Mg22 23. 23 24. STRATEGIES Use templates 25. Results from the previous query 26. STRATEGIESUse Link Nodes5-membered ring7-membered ring8-membered ring6-membered ring 27. STRATEGIESUse Link Nodes 28. STRATEGIES Use bond Types 29. Use bond TypesSTRATEGIES Object> bonds to a common point, then add the Pd6. 30. LIGAND SEARCH FIELDSMulti-center ligand One-center ligand 31. LIGAND CODES Use these field codes when setting up your queriesThere are also special ligand fields 32. 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' 33. THANK YOU Next webinar: Tomorrow, Nov. 20, 2013 Reaxys Medicinal Chemistry 10:00 AM 10:45 AM Please complete the survey that appears at the end of this webinar Thank you!