Information card for entry 7057016

Structure parameters

• Formula: C24 H40 Br2 Cu N12 O10
• Calculated formula: C24 H40 Br2 Cu N12 O10
• SMILES: O.Br[Cu]([n]1cc(c([nH]1)N)C(=O)OCC)([n]1[nH]c(c(C(=O)OCC)c1)N)(Br)([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: 11.262 ± 0.003 Å
• b: 7.5904 ± 0.0017 Å
• c: 21.555 ± 0.004 Å
• α: 90°
• β: 94.803 ± 0.007°
• γ: 90°
• Cell volume: 1836.1 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No