Information card for entry 2218214

Structure parameters

• Chemical name: {4-Bromo-2-[2-(isopropylamino)ethyliminomethyl]phenolato}thiocyanatocopper(II)
• Formula: C13 H16 Br Cu N3 O S
• Calculated formula: C13 H16 Br Cu N3 O S
• SMILES: [Cu]12(Oc3c(cc(Br)cc3)C=[N]1CC[NH]2C(C)C)N=C=S
• Title of publication: {4-Bromo-2-[2-(isopropylamino)ethyliminomethyl]phenolato}thiocyanatocopper(II)
• Authors of publication: Ma, Jun-Ying; He, Yin-Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m687
• a: 6.161 ± 0.002 Å
• b: 20.223 ± 0.003 Å
• c: 12.93 ± 0.003 Å
• α: 90°
• β: 95.332 ± 0.005°
• γ: 90°
• Cell volume: 1604 ± 0.7 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: 0.1011
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes