Information card for entry 7206676

Structure parameters

• Formula: C8 H12 N8 O5
• 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: 8.2133 ± 0.0006 Å
• b: 8.3969 ± 0.0007 Å
• c: 9.8069 ± 0.0008 Å
• α: 113.304 ± 0.008°
• β: 97.788 ± 0.007°
• γ: 99.804 ± 0.007°
• Cell volume: 596.52 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No