Information card for entry 4500579

Structure parameters

• Formula: C7 H8 O9 Pr S
• Calculated formula: C7 H8 O9 Pr S
• Title of publication: Effect of Lanthanide Contraction on Crystal Structures of Three-Dimensional Lanthanide Based Metal‒Organic Frameworks with Thiophene-2,5-Dicarboxylate and Oxalate
• Authors of publication: Xu, Jing; Cheng, Jianwen; Su, Weiping; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2294
• a: 8.619 ± 0.002 Å
• b: 17.959 ± 0.003 Å
• c: 8.135 ± 0.002 Å
• α: 90°
• β: 110.828 ± 0.014°
• γ: 90°
• Cell volume: 1176.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No