Information card for entry 7240966

Structure parameters

• Formula: C13 H13 Ca N O5 S2
• Calculated formula: C13 H13 Ca N O5 S2
• Title of publication: Novel alkaline earth metal-organic frameworks with thiophene group for selective detection of Fe3+
• Authors of publication: Yao, Jun; Liu, Yan-E; Yang, Li-Bo; Dou, Ai-Na; Hou, Cheng-Fu; Xu, Quan-Qing; Huang, Bo; Zhu, Ai-Xin
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 22.642 ± 0.003 Å
• b: 9.7853 ± 0.0012 Å
• c: 6.8909 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1526.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 26
• Hermann-Mauguin space group symbol: P m c 21
• Hall space group symbol: P 2c -2
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No