Information card for entry 7218016

Structure parameters

• Formula: C32 H32 Cu N2 O5
• Calculated formula: C32 H32 Cu N2 O5
• SMILES: C(=O)(c1c(cc(cc1C)C)C)O[Cu]1([n]2cccc3c2c2c(cc3)ccc[n]12)(OC(=O)c1c(cc(cc1C)C)C)[OH2]
• Title of publication: Auxiliary ligand-aided tuning of aggregation of transition metal benzoates: isolation of four different types of coordination polymers
• Authors of publication: Banerjee, Subarna; Rajakannu, Palanisamy; Butcher, Raymond J.; Murugavel, Ramaswamy
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 36
• Pages of publication: 8429
• a: 20.572 ± 0.0008 Å
• b: 20.572 ± 0.0014 Å
• c: 13.725 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5808.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7217057
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No