Information card for entry 7234908

Structure parameters

• Formula: C12 H32 Br4 Cu N2
• Calculated formula: C12 H32 Br4 Cu N2
• SMILES: Br[Cu](Br)([Br-])[Br-].[NH2+](CC)CCCC.[NH2+](CCCC)CC
• Title of publication: Reversible phase transition driven by order-disorder transformations of metal-halide moieties in [(C6H14)NH2]2.CuBr4
• Authors of publication: Muhammad Adnan Asghar; Shuquan Zhang; Tariq Khan; Zhihua Sun; Aurang Zeb; Chengmin Ji; Lina Li; Sangen Zhao; Junhua Luo
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 7537 - 7540
• a: 9.4129 ± 0.0003 Å
• b: 9.5475 ± 0.0003 Å
• c: 23.9584 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2153.13 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No