Information card for entry 2208891

Structure parameters

• Chemical name: {2-[2-(1H-1,3-Benzimidazol-2-yl)ethyliminomethyl]-4- chlorophenolato}thiocyanatocopper(II) monohydrate
• Formula: C17 H15 Cl Cu N4 O2 S
• Calculated formula: C17 H15 Cl Cu N4 O2 S
• SMILES: [Cu]12(Oc3ccc(Cl)cc3C=[N]1CCc1[n]2c2c([nH]1)cccc2)N=C=S.O
• Title of publication: {2-[2-(1<i>H</i>-1,3-Benzimidazol-2-yl)ethyliminomethyl]-4-chlorophenolato}thiocyanatocopper(II) monohydrate
• Authors of publication: Qiu, Xiao-Hang; Zhao, Jun; Tong, Xiao-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m977 - m979
• a: 8.685 ± 0.003 Å
• b: 8.946 ± 0.003 Å
• c: 12.395 ± 0.004 Å
• α: 79.66 ± 0.006°
• β: 71.659 ± 0.005°
• γ: 82.709 ± 0.005°
• Cell volume: 896.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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 all reflections: 0.086
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes