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Information card for entry 1519332
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Coordinates | 1519332.cif |
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Formula | C52 H44 N4 O6 S2 |
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Calculated formula | C52 H44 N4 O6 S2 |
SMILES | S(=O)(C)C.S(=O)(C)C.O=C(Nc1ccccc1)c1n2c(c(c3ccccc3)c1c1ccccc1)C(=O)n1c(c(c(c3ccccc3)c1C2=O)c1ccccc1)C(=O)Nc1ccccc1 |
Title of publication | 5,10-dioxo-N,N',1,2,6,7-hexaphenyl-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-3, 8-dicarboxamide dimethylsulfoxide solvate |
Authors of publication | Hursthouse, Michael B.; Light, Mark E.; Chapman, C. P.; Camiolo, S.; Gale, Phil A. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2001 |
Pages of publication | 112 |
a | 16.438 ± 0.0003 Å |
b | 7.8238 ± 0.0001 Å |
c | 18.128 ± 0.0003 Å |
α | 90° |
β | 109.97 ± 0.003° |
γ | 90° |
Cell volume | 2191.22 ± 0.07 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.1481 |
Residual factor for significantly intense reflections | 0.058 |
Weighted residual factors for significantly intense reflections | 0.1088 |
Weighted residual factors for all reflections included in the refinement | 0.1363 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1519332.html
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