Information card for entry 7114445

Structure parameters

• Formula: C104 H72 Cu4 N8 O20
• Calculated formula: C104 H72 Cu4 N8 O20
• Title of publication: Interlocking of molecular rhombi into a 2D polyrotaxane network via π‒π interactions. Crystal structure of [Cu2(bpa)2(phen)2(H2O)]2·2H2O (bpa2‒ = biphenyl-4,4′-dicarboxylate, phen = 1,10-phenanthroline)
• Authors of publication: Liu, Gao-Feng; Ye, Bao-Hui; Ling, Yong-Hua; Chen, Xiao-Ming
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 1442
• a: 23.358 ± 0.005 Å
• b: 15.008 ± 0.003 Å
• c: 25.479 ± 0.005 Å
• α: 90 ± 0.02°
• β: 90 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 8932 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No