Information card for entry 4081117

Structure parameters

• Formula: C25 H56 B10 Hf N4 S2
• Calculated formula: C25 H56 B10 Hf N4 S2
• SMILES: [Hf]123(SC(=S)[C]4567[C]89%101[BH]1%116[BH]6%127[BH]7%134[BH]45%10[BH]5%10%13[BH]%15%127[BH]7%116[BH]681[BH]945[BH]%10%1576)([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: 12.655 ± 0.004 Å
• b: 11.085 ± 0.004 Å
• c: 27.091 ± 0.009 Å
• α: 90°
• β: 92.148 ± 0.005°
• γ: 90°
• Cell volume: 3798 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No