Information card for entry 4081110

Structure parameters

• Formula: C61 H90 B10 N4 O3 Zr
• Calculated formula: C61 H90 B10 N4 O3 Zr
• SMILES: [Zr]123([C]4567[C]89%10(C(c%11ccccc%11)(c%11ccccc%11)O1)[BH]1%116[BH]6%12%10[BH]%10%138[BH]879[BH]79%13[BH]%13%12%10[BH]%10%116[BH]641[BH]587[BH]9%13%106)(N(C1CCCCC1)=C(c1ccccc1)N2C1CCCCC1)[N](C1CCCCC1)=C(c1ccccc1)N3C1CCCCC1.C1CCCO1.C1CCCO1
• 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: 21.486 ± 0.002 Å
• b: 12.4869 ± 0.0014 Å
• c: 24.828 ± 0.002 Å
• α: 90°
• β: 109.396 ± 0.002°
• γ: 90°
• Cell volume: 6283.1 ± 1 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: 0.1425
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No