Information card for entry 4081114

Structure parameters

• Formula: C31 H70 B10 Hf N6
• Calculated formula: C31 H70 B10 Hf N6
• SMILES: [Hf]123([C]4567[C]89%10(/C(=N\C(C)C)N1C(C)C)[BH]1%116[BH]6%12%10[BH]%10%138[BH]879[BH]79%13[BH]%13%12%10[BH]%10%116[BH]461[BH]587[BH]9%13%106)([N](C(C)C)=C(CCCC)N2C(C)C)[N](C(C)C)=C(CCCC)N3C(C)C
• Title of publication: Synthesis of Neutral Group 4 Metal‒Carboryne Complexes and Their Reactivity toward Unsaturated Molecules
• Authors of publication: Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4292
• a: 21.37 ± 0.004 Å
• b: 17.528 ± 0.003 Å
• c: 23.837 ± 0.004 Å
• α: 90°
• β: 105.762 ± 0.003°
• γ: 90°
• Cell volume: 8593 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No