Information card for entry 4081122

Structure parameters

• Formula: C26 H38 Cl2 N4 Zr
• Calculated formula: C26 H38 Cl2 N4 Zr
• SMILES: C(C)(C)N1C(c2ccccc2)=[N](C(C)C)[Zr]21(Cl)([N](C(C)C)=C(c1ccccc1)N2C(C)C)Cl
• 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: 20.524 ± 0.004 Å
• b: 8.5533 ± 0.0017 Å
• c: 16.881 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2963.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No