Information card for entry 7044723

Structure parameters

• Formula: C9 H10 Cl2 Cu N2 O
• Calculated formula: C9 H10 Cl2 Cu N2 O
• SMILES: [Cu]1(Cl)(Cl)[OH]Cc2[n]1c1ccccc1n2C
• Title of publication: Ferromagnetic Coupling in Copper Benzimidazole Chloride: Structural, Mass Spectrometry, Magnetism and DFT Studies
• Authors of publication: Shi, Xing-Xing; Zhang, Yuexing; Chen, Qiu-Jie; Yin, Zheng; Chen, Xue-Li; Wang, Zhenxing; Ouyang, Zhongwen; Kurmoo, Mohamedally; Zeng, Ming-Hua
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 9.7231 ± 0.0003 Å
• b: 7.7113 ± 0.0003 Å
• c: 14.1209 ± 0.0005 Å
• α: 90°
• β: 101.44 ± 0.004°
• γ: 90°
• Cell volume: 1037.72 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.034
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No