Information card for entry 4114523

Structure parameters

• Formula: C16 H28 B14 Ni P2
• Calculated formula: C16 H28 B14 Ni P2
• SMILES: [Ni]123456([P]78([BH]9%101[BH]1%11%12[BH]%1379[BH]791[BH]1%14%11[BH]2%10%12[CH]3%14[CH]91[BH]8%137)c1ccccc1)[P]12([BH]374[BH]489[BH]%1013[BH]134[BH]4%118[BH]579[CH]6%11[CH]34[BH]2%101)c1ccccc1
• Title of publication: Syntheses, Characterizations, and Coordination Chemistry of the 10-Vertex Phosphadicarbaboranes 6-R-arachno-6,8,9-PC2B7H11 and 6-R-arachno-6,5,7-PC2B7H11
• Authors of publication: Daewon Hong; Scott E. Rathmill; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 16058 - 16073
• a: 13.0466 ± 0.0002 Å
• b: 10.5141 ± 0.0002 Å
• c: 17.7492 ± 0.0002 Å
• α: 90°
• β: 90.271 ± 0.001°
• γ: 90°
• Cell volume: 2434.69 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.0897
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No