Information card for entry 2020600

Structure parameters

• Chemical name: [Hydrotris(3,4-dibromo-5-phenyl-pyrazolyl)borato-κ<i>N</i>^2^][hydrotris(3-neopentylpyrazolyl-κ<i>N</i>^2^)lborato]nickel(II)
• Formula: C51 H56 B2 Br6 N12 Ni
• Calculated formula: C51 H56 B2 Br6 N12 Ni
• SMILES: [Ni]1234([n]5n([BH](n6[n]1c(Br)c(Br)c6c1ccccc1)n1[n]2c(Br)c(Br)c1c1ccccc1)c(c(Br)c5Br)c1ccccc1)[n]1n([BH](n2[n]3c(cc2)CC(C)(C)C)n2[n]4c(cc2)CC(C)(C)C)ccc1CC(C)(C)C
• Title of publication: An unusual bis-heteroscorpionate complex with anomalous ligands: [tris(3,4-dibromo-5-phenylpyrazolyl)hydroborato][hydrotris(3-neopentylpyrazolyl)borato]nickel(II)
• Authors of publication: Trofimenko, Swiatoslaw; Jové, Fernando; Yap, Glenn P. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 802 - 805
• a: 12.833 ± 0.005 Å
• b: 21.295 ± 0.008 Å
• c: 22.787 ± 0.009 Å
• α: 69.299 ± 0.006°
• β: 74.191 ± 0.006°
• γ: 89.546 ± 0.006°
• Cell volume: 5578 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes