Sample Originator: Francesco Devillanovaa, Carla Aragonia and Massimiliano Arcaa.
Data Collection: Susanne L. Huthb
Structure Determination: Susanne L. Huthb and Michael B. Hursthouseb.
Universita Degli Studi Di Cagliari, Italya
University of Southamptonb
C18H13Br2I1N6
InChI=1/C18H18N6.BrI.BrH/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15;1-2;/h1-12,19-24H;;1H/b16-13-,17-14-,18-15-;;
| Identification Number: | 10.5258/ecrystals/255 |
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| Date Created: | 14 December 2006 |
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| Deposited On: | 21 Jan 2008 15:30 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C18 H13 Br2 I N6 |
| Crystal morphology | Block |
| Crystal system | Orthorhombic |
| Space group symbol | P2(1)2(1)2(1) |
| Cell length a | 10.9213(8) |
| Cell length b | 11.8985(7) |
| Cell length c | 14.8920(11) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0441 |
| R Factor (All) | 0.0498 |
| Weighted R Factor (Obs) | 0.1264 |
| Weighted R Factor (All) | 0.1303 |
Citation: Devillanova, Francesco and Aragoni, Carla and Arca, Massimiliano and Huth, Susanne L. and Hursthouse, Michael B. (2006) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/255)
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