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Information card for entry 7216292
Preview
Coordinates | 7216292.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H19 N5 O2 |
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Calculated formula | C21 H19 N5 O2 |
SMILES | O=C1NC2(NC(=O)NC2(N1)c1ccccc1)c1ccccc1.n1ccccc1 |
Title of publication | A unique hydrogen bonding network in the crystal structure of 3a,6a-diphenylglycolurilElectronic Supplementary Information (ESI) available: Crystallographic information for compound 2: Tables 1?6. See http://www.rsc.org/suppdata/ce/b3/b313267f/ |
Authors of publication | Moon, Kwangyul; Chen, Wei-Zhong; Ren, Tong; Kaifer, Angel E. |
Journal of publication | CrystEngComm |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 79 |
Pages of publication | 451 |
a | 12.4638 ± 0.0012 Å |
b | 11.6208 ± 0.0012 Å |
c | 26.636 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3857.9 ± 0.7 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1009 |
Residual factor for significantly intense reflections | 0.0524 |
Weighted residual factors for significantly intense reflections | 0.1343 |
Weighted residual factors for all reflections included in the refinement | 0.1658 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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