Sample Originator: Paul (J.P) Bassina.
Data Collection: Mark E. Lightb and Michael B. Hursthouseb
Structure Determination: Mark E. Lightb.
University of Hertfordshirea
University of Southamptonb
C24H21BrN2O4S
InChI=1/C18H19BrN2O4S.4C2H2.5CH4.2H2/c1-20-14(11-4-6-12(19)7-5-11)9-15-13-8-16(24-2)17(25-3)10-18(13)26(22,23)21-15;4*1-2;;;;;;;/h4-8,10,15,21H,9H2,1-3H3;4*1-2H;5*1H4;2*1H/b20-14+;;;;;;;;;;;/t15-;;;;;;;;;;;/m1.........../s1
| Controlled Keywords: | benzodiazepinic ligands |
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| Date Created: | 24 March 2003 |
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| Deposited On: | 16 Feb 2010 12:46 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were placed in idealised positions and refined using a riding model. One end of molecule is disordered.
Data collection parameters
| Chemical formula | C24 H21 Br N2 O4 S |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P21/c |
| Cell length a | 10.4834(4) |
| Cell length b | 16.5076(7) |
| Cell length c | 12.7374(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 96.520(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0424 |
| R Factor (All) | 0.0714 |
| Weighted R Factor (Obs) | 0.1026 |
| Weighted R Factor (All) | 0.1143 |
Citation: Bassin, Paul (J.P) and Light, Mark E. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1213/)
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