Information card for entry 1542985

Structure parameters

• Formula: C40 H68 Ca2 N16 O24 S4
• Calculated formula: C40 H68 Ca2 N16 O24 S4
• SMILES: [Ca]1([OH2])([OH2])([OH2])([OH2])([OH2])N(S(=O)(=O)c2ccc(N)cc2)c2[n]1cccn2.[Ca]12([O]=S(=O)(N1c1ncccn1)c1ccc(N)cc1)([OH2])([OH2])([OH2])([OH2])N(S(=O)(=O)c1ccc(N)cc1)c1[n]2cccn1.S(=O)([O-])(=Nc1ncccn1)c1ccc(N)cc1.O.O.O.O.O.O.O
• Title of publication: Preparation and Dehydration Kinetics of Complex Sulfadiazine Calcium Hydrate with Both Channel-Type and Coordinated Water
• Authors of publication: Sun, Jia; Xie, Chuang; Zhang, Xia; Bao, Ying; Hou, Baohong; Wang, Zhao; Gong, Junbo; Hao, Hongxun; Wang, Yongli; Wang, Jingkang; Yin, Qiuxiang
• Journal of publication: Organic Process Research & Development
• Year of publication: 2016
• Journal volume: 20
• Journal issue: 4
• Pages of publication: 780
• a: 13.85 ± 0.003 Å
• b: 15.604 ± 0.003 Å
• c: 14.083 ± 0.003 Å
• α: 90°
• β: 90.44 ± 0.03°
• γ: 90°
• Cell volume: 3043.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No