Information card for entry 1559977

Structure parameters

• Formula: C14 H29 B17 N2 Ni
• Calculated formula: C14 H29 B17 N2 Ni
• SMILES: [Ni]1234567([CH]89%10[CH]%11%121[BH]1%13%10[BH]%10%149[BH]928[BH]284[BH]43%11[BH]3%12%13[BH]%111%14[BH]%1092[BH]843%11)[BH]123[BH]489[BH]%10%11%12[BH]%1314[CH]%11([CH]63%13)[B]1%12([n]3ccccc3)[BH]39%10[BH]528[B]713[n]1ccccc1
• Title of publication: The First Nickelacarborane with <i>closo</i>-<i>nido</i> Structure.
• Authors of publication: Andreichuk, Ekaterina P.; Anufriev, Sergey A.; Suponitsky, Kyrill Yu; Sivaev, Igor B.
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2020
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 6009
• a: 13.044 ± 0.0008 Å
• b: 9.8669 ± 0.0006 Å
• c: 18.6798 ± 0.0011 Å
• α: 90°
• β: 98.266 ± 0.001°
• γ: 90°
• Cell volume: 2379.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No