Information card for entry 2207472

Structure parameters

• Chemical name: 1,1-Diaqua-2,3,4,5,6-pentaisopropoxy-1-nickeladodecaborane
• Formula: C15 H45 B11 Ni O7
• Calculated formula: C15 H45 B11 Ni O7
• SMILES: [Ni]1234([OH2])([OH2])[B]567(OC(C)C)[B]891(OC(C)C)[B]1%102(OC(C)C)[B]2%113(OC(C)C)[B]345(OC(C)C)[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
• Title of publication: 1,1-Diaqua-2,3,4,5,6-pentaisopropoxy-1-nickeladodecaborane
• Authors of publication: Li-Bin Wu; Jian-Min Dou; Qing-Liang Guo; Da-Cheng Li; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2585 - m2587
• a: 18.656 ± 0.002 Å
• b: 16.674 ± 0.003 Å
• c: 18.863 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5867.7 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1422
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No