Sample Originator: John Spencera and Hiren Patela.
Data Collection: Samantha K. Callearb and Michael B. Hursthouseb
Structure Determination: Samantha K. Callearb.
University of Greenwicha
University of Southamptonb
C8H5N3O2
InChI=1/C8H5N3O2.C4H3N3O.2C4H8.2H2O/c9-4-5-7(10)13-8(11-5)6-2-1-3-12-6;5-1-3-4(6)8-2-7-3;2*1-3-4-2;;/h1-3H,10H2;2H,6H2;2*3H,1,4H2,2H3;2*1H2
| Identification Number: | 10.5258/ecrystals/714 |
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| Date Created: | 20 May 2009 |
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| Deposited On: | 15 Nov 2009 18:29 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C8 H5 N3 O2 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/c |
| Cell length a | 19.7544(4) |
| Cell length b | 7.01690(10) |
| Cell length c | 11.6931(2) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 103.2100(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0436 |
| R Factor (All) | 0.0561 |
| Weighted R Factor (Obs) | 0.1107 |
| Weighted R Factor (All) | 0.1206 |
Citation: Spencer, John and Patel, Hiren and Callear, Samantha K. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/714)
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