Information card for entry 4069961

Structure parameters

• Formula: C92 H100 B18 Hf2 N2 P4
• Calculated formula: C92 H100 B18 Hf2 N2 P4
• SMILES: N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Hf]123456789%10[C]%11%12(C(C)(C)[c]%132[cH]3[cH]4[cH]5[cH]6%13)[BH]2347[CH]51[BH]168[BH]789[BH]9%10%11[BH]%10%122[BH]2%113[BH]451[BH]672[BH]89%10%11
• Title of publication: Metallacarboranes Incorporating anarachno-η6-C2B9Ligand
• Authors of publication: Sit, Mei-Mei; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5998
• a: 17.0654 ± 0.0007 Å
• b: 17.988 ± 0.0007 Å
• c: 28.0172 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8600.5 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No