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Information card for entry 7206675
Preview
Coordinates | 7206675.cif |
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Original paper (by DOI) | HTML |
Formula | C8 H12 N8 O5 |
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Calculated formula | C8 H12 N8 O5 |
SMILES | c1(nc(nc(n1)N)N)N.O=C(O)C1=CC(=O)NC(=O)N1.O |
Title of publication | The influence of water on dielectric property in cocrystal compound of [orotic acid][melamine]·H2O |
Authors of publication | Xu, Hao-Ran; Zhang, Qian-Chong; Ren, Yan-Ping; Zhao, Hai-Xia; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 21 |
Pages of publication | 6361 |
a | 8.196 ± 0.0006 Å |
b | 8.3777 ± 0.0007 Å |
c | 9.7987 ± 0.0008 Å |
α | 113.233 ± 0.007° |
β | 97.935 ± 0.006° |
γ | 99.632 ± 0.006° |
Cell volume | 593.88 ± 0.09 Å3 |
Cell temperature | 265 ± 2 K |
Ambient diffraction temperature | 265 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0495 |
Residual factor for significantly intense reflections | 0.0388 |
Weighted residual factors for significantly intense reflections | 0.1077 |
Weighted residual factors for all reflections included in the refinement | 0.1117 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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