Information card for entry 8106737

Structure parameters

• Formula: C48 H42 Ca N2 O22
• Calculated formula: C48 H42 Ca N2 O22
• Title of publication: Crystal structure of 4,4′-(1,4-phenylene)bis(pyridin-1-ium) catena-poly[diaqua-bis(μ2-3′,5′-dicarboxy-[1,1′-biphenyl]-2,5-dicarboxylato-κ2 O:O′] dihydrate, C48H42O22N2Ca
• Authors of publication: Li, Dong-Mi; Li, Shi-Hui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 971 - 973
• a: 7.2548 ± 0.0002 Å
• b: 11.7056 ± 0.0004 Å
• c: 14.6024 ± 0.0004 Å
• α: 72.687 ± 0.003°
• β: 82.667 ± 0.002°
• γ: 73.303 ± 0.003°
• Cell volume: 1132.76 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No