Information card for entry 2014074

Structure parameters

• Formula: C8 H16 N6 O4
• Calculated formula: C8 H16 N6 O4
• SMILES: O=C([O-])CCC(=O)C.n1c([nH+]c(nc1N)N)N.O
• Title of publication: Cocrystallization of melaminium levulinate monohydrate
• Authors of publication: Choi, Chan Soo; Venkatraman, Ramaiyer; Kim, Eun Hee; Hwang, Hae Sook; Kang, Sung Kwon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o295 - o296
• a: 10.538 ± 0.002 Å
• b: 16.214 ± 0.003 Å
• c: 7.1988 ± 0.0014 Å
• α: 90°
• β: 95.85 ± 0.03°
• γ: 90°
• Cell volume: 1223.6 ± 0.4 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes