Information card for entry 7057036

Structure parameters

• Formula: C10 H17 Br2 Cu2.5 N2 S2
• Calculated formula: C10 H17 Br2 Cu2.5 N2 S2
• Title of publication: A new semiconducting 1D Cu(i)‒Cu(ii) mixed-valence coordination polymer with Cu(ii) dimethylpiperidine‒dithiocarbamate and a tetranuclear Cu(i)‒Br cluster unit
• Authors of publication: Himoto, K.; Suzuki, S.; Okubo, T.; Maekawa, M.; Kuroda-Sowa, T.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 6
• Pages of publication: 3995
• a: 7.6203 ± 0.0009 Å
• b: 10.1947 ± 0.0013 Å
• c: 11.2268 ± 0.0011 Å
• α: 79.856 ± 0.004°
• β: 77.927 ± 0.004°
• γ: 83.881 ± 0.004°
• Cell volume: 837.34 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No