Information card for entry 2206460

Structure parameters

• Chemical name: {2-[2-(1H-1,3-Benzimidazol-2-yl)ethyliminomethyl]-4- bromophenolato}thiocyanatocopper(II) methanol solvate
• Formula: C18 H17 Br Cu N4 O2 S
• Calculated formula: C18 H17 Br Cu N4 O2 S
• SMILES: [Cu]12([N](=Cc3cc(Br)ccc3O2)CCc2[n]1c1ccccc1[nH]2)N=C=S.OC
• Title of publication: {2-[2-(1<i>H</i>-1,3-Benzimidazol-2-yl)ethyliminomethyl]-4-bromophenolato}thiocyanatocopper(II) methanol solvate
• Authors of publication: Xiao-Hang Qiu; Xiao-lan Tong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1470 - m1471
• a: 7.4111 ± 0.0016 Å
• b: 8.7821 ± 0.0019 Å
• c: 15.545 ± 0.003 Å
• α: 75.292 ± 0.003°
• β: 84.626 ± 0.002°
• γ: 78.163 ± 0.003°
• Cell volume: 956.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes