Information card for entry 7053631

Structure parameters

• Formula: C64 H76 N6 O18 S4 Tm2
• Calculated formula: C64 H76 N6 O18 S4 Tm2
• Title of publication: The effect of the conformation of flexible carboxylate ligands on the structures of metal‒organic supramolecules
• Authors of publication: Dai, Fangna; Gong, Shuwen; Cui, Peipei; Zhang, Guoqing; Qiu, Xiaoliang; Ye, Fei; Sun, Daofeng; Pang, Zhijian; Zhang, Lei; Dong, Guilin; Zhang, Changqiao
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2496
• a: 9.0709 ± 0.0007 Å
• b: 17.7102 ± 0.0013 Å
• c: 21.708 ± 0.0016 Å
• α: 90°
• β: 100.621 ± 0.001°
• γ: 90°
• Cell volume: 3427.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No