Information card for entry 7202276

Structure parameters

• Common name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - (4(3H)- pyrimidone)2
• Chemical name: cis,cis-1,3,5-cyclohexanetricarboxylic acid - [4(3H)-pyrimidone]2
• Formula: C17 H20 N4 O8
• Calculated formula: C17 H20 N4 O8
• SMILES: O=C(O)C1CC(C(=O)O)CC(C(=O)O)C1.[nH]1cnccc1=O.O=c1[nH]cncc1
• Title of publication: Molecular networks. Design and serendipity
• Authors of publication: Bhogala, Balakrishna R.; Chandran, Sreekanth K.; Reddy, L. Sreenivas; Thakuria, Ranjit; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1735
• a: 13.3218 ± 0.0014 Å
• b: 5.7554 ± 0.0006 Å
• c: 24.093 ± 0.003 Å
• α: 90°
• β: 90.508 ± 0.002°
• γ: 90°
• Cell volume: 1847.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0892
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No