Information card for entry 2215270

Structure parameters

• Chemical name: Bis{2,4-dibromo-6-[3-(cyclohexylammonio)propyliminomethyl]phenolato- κ^2^N,O}bis(thiocyanato-κN)nickel(II) methanol disolvate
• Formula: C36 H52 Br4 N6 Ni O4 S2
• Calculated formula: C36 H52 Br4 N6 Ni O4 S2
• SMILES: c12c(c(cc(c1)Br)Br)O[Ni]1([N](=C2)CCC[NH2+]C2CCCCC2)([N](=Cc2c(c(cc(c2)Br)Br)O1)CCC[NH2+]C1CCCCC1)(N=C=S)N=C=S.OC.OC
• Title of publication: Bis{2,4-dibromo-6-[3-(cyclohexylammonio)propyliminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}bis(thiocyanato-κ<i>N</i>)nickel(II) methanol disolvate
• Authors of publication: Min Liu; Wen-Bing Yuan; Hong-Wu Xu; Qi Zhang; Jin-Xia Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2376 - m2376
• a: 9.341 ± 0.0019 Å
• b: 10.957 ± 0.002 Å
• c: 12.21 ± 0.002 Å
• α: 108.28 ± 0.03°
• β: 104.21 ± 0.03°
• γ: 100.8 ± 0.03°
• Cell volume: 1101.8 ± 0.5 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: 0.0812
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1071
• 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