Information card for entry 7058954

Structure parameters

• Formula: C6 H10 Br10 Cu3 N6
• Calculated formula: C6 H10 Br10 Cu3 N6
• Title of publication: Trinuclear Copper(II) Bromide Complex [C3H5N3Br]2n[Cu3Br8]n. Structure, Magnetic Properties and DFT calculations.
• Authors of publication: Berezin, Alexey Sergeevich; Komarovskikh, Andrey; Syrokvashin, Mikhail M.; Sheven, Dmitry G.; Komarov, Vladislav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• a: 3.9511 ± 0.0003 Å
• b: 12.1653 ± 0.001 Å
• c: 12.6022 ± 0.001 Å
• α: 67.66 ± 0.003°
• β: 89.706 ± 0.004°
• γ: 86.172 ± 0.004°
• Cell volume: 558.89 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No