Information card for entry 4081121

Structure parameters

• Formula: C16 H34 Cl2 N4 Zr
• Calculated formula: C16 H34 Cl2 N4 Zr
• SMILES: [Zr]12(Cl)(Cl)([N](C(C)C)=C(N1C(C)C)C)[N](C(C)C)=C(N2C(C)C)C
• 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: 9.9744 ± 0.0017 Å
• b: 31.11 ± 0.005 Å
• c: 14.936 ± 0.003 Å
• α: 90°
• β: 101.016 ± 0.002°
• γ: 90°
• Cell volume: 4549.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No