Information card for entry 4081111

Structure parameters

• Formula: C46 H74 B10 N4 O Zr
• Calculated formula: C46 H74 B10 N4 O Zr
• SMILES: [Zr]123(OC4([C]5678[C]9%10%111[BH]1%127[BH]7%138[BH]8%145[BH]56%11[BH]6%11%14[BH]%14%138[BH]8%127[BH]791[BH]%1056[BH]%11%1487)CCCCC4)([N](C1CCCCC1)=C(c1ccccc1)N2C1CCCCC1)[N](C1CCCCC1)=C(c1ccccc1)N3C1CCCCC1
• 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: 11.9843 ± 0.0014 Å
• b: 21.114 ± 0.002 Å
• c: 20.507 ± 0.002 Å
• α: 90°
• β: 99.439 ± 0.002°
• γ: 90°
• Cell volume: 5118.8 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No