Information card for entry 4502352

Structure parameters

• Formula: C23 H26 Ca2 O12 S12
• Calculated formula: C23 H21 Ca2 O12 S12
• Title of publication: Calcium and Magnesium Bicarboxylates Combined with Tetrathiafulvalene Moiety
• Authors of publication: Wang, Jin-Po; Lu, Zhe-Jun; Zhu, Qin-Yu; Zhang, Ya-Ping; Qin, Yu-Rong; Bian, Guo-Qing; Dai, Jie
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2090
• a: 8.5627 ± 0.0011 Å
• b: 9.0157 ± 0.0012 Å
• c: 24.381 ± 0.003 Å
• α: 95.231 ± 0.011°
• β: 94.51 ± 0.013°
• γ: 103.147 ± 0.016°
• Cell volume: 1815.6 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No