Information card for entry 4081107

Structure parameters

• Formula: C24 H56 B10 N4 Zr
• Calculated formula: C24 H56 B10 N4 Zr
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%1115[BH]152[BH]2%124[C]4%1336[Zr]36([N](C(C)C)=C(N3C(C)C)CCCC)([C]37%10%13[BH]7%108[BH]243[BH]1%127[BH]9%115%10)[N](C(C)C)=C(N6C(C)C)CCCC
• 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: 17.853 ± 0.002 Å
• b: 11.8374 ± 0.0017 Å
• c: 17.036 ± 0.002 Å
• α: 90°
• β: 103.464 ± 0.003°
• γ: 90°
• Cell volume: 3501.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No