Information card for entry 2208075

Structure parameters

• Chemical name: {2,4-Dibromo-6-[(2-dimethylaminoethylimino)methyl]phenolato}(thiocyanato) copper(II)
• Formula: C12 H13 Br2 Cu N3 O S
• Calculated formula: C12 H13 Br2 Cu N3 O S
• SMILES: [Cu]12(Oc3c(cc(Br)cc3Br)C=[N]1CC[N]2(C)C)N=C=S
• Title of publication: {2,4-Dibromo-6-[(2-dimethylaminoethylimino)methyl]phenolato}(thiocyanato)copper(II)
• Authors of publication: Nong Wang; Xiang-En Han; Xiao-Guang Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m369 - m370
• a: 7.146 ± 0.001 Å
• b: 19.213 ± 0.003 Å
• c: 11.229 ± 0.002 Å
• α: 90°
• β: 91.026 ± 0.002°
• γ: 90°
• Cell volume: 1541.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes