Information card for entry 4081116

Structure parameters

• Formula: C45 H73 B10 N5 S Zr
• Calculated formula: C45 H73 B10 N5 S Zr
• SMILES: [Zr]123(N(C(=S)[C]4567[C]89%103[BH]3%116[BH]6%127[BH]7%134[BH]45%10[BH]5%10%13[BH]%13%127[BH]7%116[BH]683[BH]945[BH]%10%1376)CCCC)([N](C3CCCCC3)=C(N1C1CCCCC1)c1ccccc1)[N](C1CCCCC1)=C(N2C1CCCCC1)c1ccccc1
• 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: 13.597 ± 0.003 Å
• b: 18.556 ± 0.004 Å
• c: 23.349 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5891 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2028
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No