Information card for entry 4508804

Structure parameters

• Formula: C18 H19 Br Cu N4 O5
• Calculated formula: C18 H15 Br Cu N4 O5
• SMILES: Brc1cc(Cn2c[n]([Cu]3OC(=O)CC(=O)O3)cc2)cc(c1)Cn1cncc1.OC
• Title of publication: Syntheses, Crystal Structures, and Magnetic Properties of Novel Copper(II) Complexes with the Flexible Bidentate Ligand 1-Bromo-3,5-bis(imidazol-1-ylmethyl)benzene
• Authors of publication: Meng, Wen-Li; Liu, Guang-Xiang; Okamura, Taka-aki; Kawaguchi, Hiroyuki; Zhang, Zheng-Hua; Sun, Wei-Yin; Ueyama, Norikazu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 2092
• a: 9.24 ± 0.005 Å
• b: 9.061 ± 0.005 Å
• c: 11.6 ± 0.006 Å
• α: 90°
• β: 91.023 ± 0.006°
• γ: 90°
• Cell volume: 971 ± 0.9 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No