Information card for entry 1519684

Structure parameters

• Formula: C12 H33 B18 N Ni
• Calculated formula: C12 B18 N Ni
• SMILES: [Ni]12345678([CH]9%10%11[CH]%12%131[BH]1%14%11[BH]%11%15%10[BH]%1039[BH]395[BH]54%12[BH]4%13%14[BH]%121%15[BH]%11%103[BH]954%12)[CH]134[CH]592[BH]2%104[BH]4%113[BH]361[BH]168[BH]875[BH]59%10[BH]72%11[BH]431[BH]6857.N(C)(C)c1ccccc1
• Title of publication: Structural Characterization of Charge Transfer Complexes of the Nickel(IV) Bis(3,1,2-dicarbollyl) Sandwich Compound
• Authors of publication: Schubert, David M.; Harwell, David E.; Knobler, Carolyn B.; Hawthorne, M. Frederick
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1999
• Journal volume: 53
• Pages of publication: 721 - 730
• a: 9.476 ± 0.002 Å
• b: 13.16 ± 0.002 Å
• c: 18.389 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2293.2 ± 0.8 ų
• Ambient diffraction temperature: 128 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No