Information card for entry 1546589

Structure parameters

• Chemical name: Bis{2-[({[3-(dimethylazaniumyl)propyl]imino}methyl)phenyl]sulfanido}nickel(II) tetraphenylborate
• Formula: C72 H76 B2 N4 Ni S2
• Calculated formula: C72 H76 B2 N4 Ni S2
• SMILES: [Ni]12(Sc3c(C=[N]1CCC[NH+](C)C)cccc3)Sc1c(C=[N]2CCC[NH+](C)C)cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bis{2-[({[3-(dimethylazaniumyl)propyl]imino}methyl)phenyl]sulfanido}nickel(II) tetraphenylborate
• Authors of publication: Meloccaro, Alexandra; Zimmerman, Joshua R.; Eichhorn, David M.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171067
• a: 16.376 ± 0.002 Å
• b: 9.9864 ± 0.0014 Å
• c: 36.605 ± 0.005 Å
• α: 90°
• β: 99.419 ± 0.004°
• γ: 90°
• Cell volume: 5905.6 ± 1.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes