Information card for entry 4512509

Structure parameters

• Common name: S69
• Formula: C36 H39.75 Br2 Cu2 N4 O5.87
• Calculated formula: C36 H39.746 Br2 Cu2 N4 O5.873
• Title of publication: Synthesis, Structures, and DFT Study of CuBr Based Coordination Polymers via in Situ Reduction of Copper(II)
• Authors of publication: Jana, Subrata; Harms, Klaus; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 257
• a: 10.0229 ± 0.0006 Å
• b: 24.6728 ± 0.0014 Å
• c: 15.0813 ± 0.0008 Å
• α: 90°
• β: 98.3976 ± 0.0019°
• γ: 90°
• Cell volume: 3689.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No