Information card for entry 2207906

Structure parameters

• Chemical name: {4-Bromo-2-[(2-diethylaminoethylimino)methyl]phenolato}thiocyanatocopper(II)
• Formula: C14 H18 Br Cu N3 O S
• Calculated formula: C14 H18 Br Cu N3 O S
• SMILES: [Cu]12([N](=Cc3c(O1)ccc(Br)c3)CC[N]2(CC)CC)N=C=S
• Title of publication: {4-Bromo-2-[(2-diethylaminoethylimino)methyl]phenolato}thiocyanatocopper(II)
• Authors of publication: You, Zhong-Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m45 - m46
• a: 7.052 ± 0.001 Å
• b: 16.688 ± 0.002 Å
• c: 13.775 ± 0.002 Å
• α: 90°
• β: 94.79 ± 0.01°
• γ: 90°
• Cell volume: 1615.4 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes