Information card for entry 4500580

Structure parameters

• Formula: C7 H8 Nd O9 S
• Calculated formula: C7 H8 Nd O9 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: 8.591 ± 0.002 Å
• b: 17.914 ± 0.003 Å
• c: 8.1002 ± 0.0018 Å
• α: 90°
• β: 110.854 ± 0.014°
• γ: 90°
• Cell volume: 1164.9 ± 0.4 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: 0.0374
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No