Information card for entry 4502539

Structure parameters

• Formula: C15 H17 N4 O7.5
• Calculated formula: C15 H17 N4 O7.5
• SMILES: C1(=O)c2c(N(C(=O)N1C)C)ncn2C.c1(cc(c(c(c1)O)O)O)C(=O)O.O
• Title of publication: Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering?
• Authors of publication: Clarke, Heather D.; Arora, Kapildev K.; Bass, Heather; Kavuru, Padmini; Ong, Tien Teng; Pujari, Twarita; Wojtas, Lukasz; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2152
• a: 19.966 ± 0.004 Å
• b: 15.8 ± 0.003 Å
• c: 13.111 ± 0.003 Å
• α: 90°
• β: 130.78 ± 0.003°
• γ: 90°
• Cell volume: 3131.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No