Information card for entry 7011755

Structure parameters

• Formula: C42 H118 B36 Ni3 O10
• Calculated formula: C42 H118 B36 Ni3 O10
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]23([H]5)[B]2351%11[B]19%10([Ni]69%10%11784[cH]4[cH]6[cH]9[cH]%10[cH]%114)[BH]462[BH]278[BH]914[BH]142[BH]27([BH]368[H]5)[BH]34([BH]91[H]3)[H]2.C1CCC[O]1[Ni]([OH2])([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[OH2].C1CCCO1.C1CCCO1.[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]23([H]5)[B]2351%11[B]18%10([BH]682[BH]2%10%11[BH]%1216[BH]162[BH]2%10([BH]38%11[H]5)[BH3]36([BH]%121[H]3)[H]2)[Ni]1235794[cH]4[cH]1[cH]2[cH]3[cH]54.C1CCCO1.C1CCCO1
• Title of publication: Formation of new nickel-containing nineteen-vertex metallaborane clusters prepared from the anti-B18H22 borane cluster: molecular structures of [Ni(THF)4(H2O)2][B18H20Ni(η5-C5H5)]2 and [B18H19(2-THF)Ni(η5-C5H5)]
• Authors of publication: Taylor, Jesse W.; Englich, Ulrich; Ruhlandt-Senge, Karin; Spencer, James T.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 3392
• a: 12.1061 ± 0.0003 Å
• b: 12.7869 ± 0.0003 Å
• c: 13.6348 ± 0.0002 Å
• α: 115.202 ± 0.001°
• β: 98.913 ± 0.001°
• γ: 99.04°
• Cell volume: 1826.98 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No