Information card for entry 7057015

Structure parameters

• Formula: C24 H40 Br2 Cu N12 O10
• Calculated formula: C24 H36 Br2 Cu N12 O10
• SMILES: O.Br[Cu](Br)([n]1cc(c([nH]1)N)C(=O)OCC)([n]1cc(c([nH]1)N)C(=O)OCC)([n]1cc(c([nH]1)N)C(=O)OCC)[n]1cc(c([nH]1)N)C(=O)OCC.O
• Title of publication: Influence of water on the structure and magnetic properties of a copper bromide coordination compound with 3-amino-4-ethoxycarbonylpyrazole
• Authors of publication: Berezin, A. S.; Ivanova, A. D.; Komarov, V. Yu.; Nadolinny, V. A.; Lavrenova, L. G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 4902
• a: 7.5931 ± 0.0019 Å
• b: 9.5094 ± 0.0019 Å
• c: 13.177 ± 0.003 Å
• α: 103.046 ± 0.008°
• β: 106.647 ± 0.009°
• γ: 94.822 ± 0.008°
• Cell volume: 876.7 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.102
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No