Information card for entry 2217285

Structure parameters

• Chemical name: {2-Bromo-4-chloro-6-[2-(diethylamino)ethyliminomethyl]phenolato-\ κ^3^N,N',O}(thiocyanato-κN)copper(II)
• Formula: C14 H17 Br Cl Cu N3 O S
• Calculated formula: C14 H17 Br Cl Cu N3 O S
• SMILES: [Cu]12(Oc3c(cc(Cl)cc3Br)C=[N]1CC[N]2(CC)CC)N=C=S
• Title of publication: {2-Bromo-4-chloro-6-[2-(diethylamino)ethyliminomethyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}(thiocyanato-κ<i>N</i>)copper(II)
• Authors of publication: Xianwen Li; Yang Qiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m113 - m113
• a: 8.651 ± 0.002 Å
• b: 14.137 ± 0.002 Å
• c: 14.145 ± 0.002 Å
• α: 90°
• β: 90.82 ± 0.002°
• γ: 90°
• Cell volume: 1729.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes