Information card for entry 7003678

Structure parameters

• Formula: C72 H196 B48 N4 Na6 Ni O18
• Calculated formula: C72 H196 B48 N4 Na6 Ni O18
• SMILES: [NH2]([Ni]([NH2][BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]6%113[BH]3%102[BH]281[BH]463[BH]7952)([NH2][BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)[NH2][BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: η1 and η2 Coordination of 1-amino-closo-dodecaborate
• Authors of publication: Kirchmann, Marius; Wesemann, Lars
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 16
• Pages of publication: 2144 - 2148
• a: 30.41 ± 0.004 Å
• b: 15.0252 ± 0.0012 Å
• c: 28.131 ± 0.003 Å
• α: 90°
• β: 105.925 ± 0.01°
• γ: 90°
• Cell volume: 12360 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.229
• Weighted residual factors for all reflections included in the refinement: 0.2595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No