Information card for entry 7125213

Structure parameters

• Common name: VCINA
• Formula: C12 H14 N2 O7
• Calculated formula: C12 H14 N2 O7
• Title of publication: pH-Switchable vitamin B₉ gels for stoichiometry-controlled spherical co-crystallization.
• Authors of publication: Wang, Jian-Rong; Bao, Junjie; Fan, Xiaowu; Dai, Wenjuan; Mei, Xuefeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 92
• Pages of publication: 13452 - 13455
• a: 5.8274 ± 0.0002 Å
• b: 9.9168 ± 0.0003 Å
• c: 23.1227 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1336.24 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No