Information card for entry 8107301

Structure parameters

• Formula: C20 H12 Br2 Cu N2 O2
• Calculated formula: C20 H12 Br2 Cu N2 O2
• SMILES: Brc1cc2O[Cu]34Oc5c(C=[N]4c4c([N]3=Cc2cc1)cccc4)ccc(Br)c5
• Title of publication: [2,2′-{Ethane-1,2-diylbis[(azanylylidene)methanylylidene]}bis(3-bromo-2-hydroxyphenyl)]iron(III) nitrate, C20H12Br2CuN2O2
• Authors of publication: Yang, Jiao; Xu, Jiajun; Liao, Nichan; Wu, Qiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1091 - 1092
• a: 7.7117 ± 0.0002 Å
• b: 18.7735 ± 0.0004 Å
• c: 24.8518 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3597.93 ± 0.13 ų
• Cell temperature: 212.99 ± 0.1 K
• Ambient diffraction temperature: 212.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No