Information card for entry 4081119

Structure parameters

• Formula: C38 H54 Cl2 N4 Zr
• Calculated formula: C38 H54 Cl2 N4 Zr
• SMILES: [Zr]12(Cl)(Cl)([N](C3CCCCC3)=C(N1C1CCCCC1)c1ccccc1)[N](C1CCCCC1)=C(N2C1CCCCC1)c1ccccc1
• 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: 11.835 ± 0.002 Å
• b: 15.803 ± 0.003 Å
• c: 23.401 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4376.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2448
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.2738
• Weighted residual factors for all reflections included in the refinement: 0.3496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No