Information card for entry 4081115

Structure parameters

• Formula: C39 H69 B10 N5 O1.5 Zr
• Calculated formula: C39 H69 B10 N5 O1.5 Zr
• SMILES: [Zr]123(N(C(=O)[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)c3ccccc3)([N](C3CCCCC3)=C(N1C1CCCCC1)C)[N](C1CCCCC1)=C(N2C1CCCCC1)C.O1CCCC1
• 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: 10.4933 ± 0.0011 Å
• b: 21.436 ± 0.002 Å
• c: 23.573 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5302.4 ± 0.9 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: 0.1401
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2323
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No