Information card for entry 7018784

Structure parameters

• Formula: C96 H54 Cl4 Cu2 N16 O32
• Calculated formula: C96 H54 Cl4 Cu2 N16 O32
• Title of publication: Carboxylic acid functionalized ortho-linked oxacalix[2]benzene[2]pyrazine: synthesis, structure, hydrogen bond and metal directed self-assembly.
• Authors of publication: Kong, Ling-Wei; Ma, Ming-Liang; Wu, Liang-Chun; Zhao, Xiao-Li; Guo, Fang; Jiang, Biao; Wen, Ke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 5625 - 5633
• a: 20.2076 ± 0.0006 Å
• b: 15.5977 ± 0.0005 Å
• c: 31.7601 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10010.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.101
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No