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Information card for entry 2208997
Preview
Coordinates | 2208997.cif |
---|---|
Structure factors | 2208997.hkl |
Original IUCr paper | HTML |
Chemical name | 6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2H,3H-2,3,4a, 10a-tetraaza-benzo[g]cyclopenta[cd]azulene-1,4-dione hydrate |
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Formula | C24 H20 Br2 N4 O3 |
Calculated formula | C24 H20 Br2 N4 O3 |
SMILES | Brc1c2c(c(Br)cc1)CN1C(=O)NC3(C1(c1ccccc1)N(C2)C(=O)N3)c1ccccc1.O |
Title of publication | 6,9-Dibromo-2a,10b-diphenyl-2a,5,10,10b-tetrahydro-2<i>H</i>,3<i>H</i>-2,3,4a,10a-tetraazabenzo[<i>g</i>]cyclopenta[<i>cd</i>]azulene-1,4-dione monohydrate |
Authors of publication | Neng-Fang She; Sheng-Li Hu; Hui-Zhen Guo; An-Xin Wu |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 5 |
Pages of publication | o1754 - o1755 |
a | 13.066 ± 0.002 Å |
b | 9.926 ± 0.0015 Å |
c | 18.351 ± 0.003 Å |
α | 90° |
β | 106.539 ± 0.003° |
γ | 90° |
Cell volume | 2281.5 ± 0.6 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0946 |
Residual factor for significantly intense reflections | 0.0526 |
Weighted residual factors for significantly intense reflections | 0.124 |
Weighted residual factors for all reflections included in the refinement | 0.1363 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2208997.html
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Users of the data should acknowledge the original authors of the
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