Information card for entry 2210792

Structure parameters

• Chemical name: Bis{4-bromo-2-[3- (cyclohexylamino)propyliminomethyl]phenolato}dithiocyanatonickel(II)
• Formula: C34 H46 Br2 N6 Ni O2 S2
• Calculated formula: C34 H46 Br2 N6 Ni O2 S2
• SMILES: c12c(ccc(c1)Br)O[Ni]1([N](=C2)CCC[NH2+]C2CCCCC2)(N=C=S)([N](=Cc2c(ccc(c2)Br)O1)CCC[NH2+]C1CCCCC1)N=C=S
• Title of publication: Bis{4-bromo-2-[3-(cyclohexylamino)propyliminomethyl]phenolato}dithiocyanatonickel(II)
• Authors of publication: Yong-Qing Su; Ping Wang; Yong-Fu He; Li-Mei Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2673 - m2675
• a: 7.623 ± 0.002 Å
• b: 10.732 ± 0.002 Å
• c: 13.036 ± 0.003 Å
• α: 112.089 ± 0.004°
• β: 92.535 ± 0.004°
• γ: 90.422 ± 0.004°
• Cell volume: 986.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1811
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes