Information card for entry 4508801

Structure parameters

• Formula: C14 H17 Br Cu N4 O6 S
• Calculated formula: C14 H15 Br Cu N4 O6 S
• SMILES: Brc1cc(cc(Cn2c[n]([Cu]([OH2])[OH2])cc2)c1)Cn1cncc1.S(=O)(=O)([O-])[O-]
• 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: 7.141 ± 0.003 Å
• b: 10.934 ± 0.004 Å
• c: 11.979 ± 0.005 Å
• α: 102.289 ± 0.007°
• β: 97.31 ± 0.004°
• γ: 93.6 ± 0.005°
• Cell volume: 902.6 ± 0.6 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No