Information card for entry 4512508

Structure parameters

• Formula: C52 H52 Br5.42 Cu5.42 N6 O
• Calculated formula: C52 H52 Br5.418 Cu5.418 N6 O
• 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: 12.975 ± 0.0004 Å
• b: 16.1618 ± 0.0007 Å
• c: 13.107 ± 0.0005 Å
• α: 90°
• β: 94.886 ± 0.003°
• γ: 90°
• Cell volume: 2738.54 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No