Information card for entry 7018545

Structure parameters

• Formula: C23 H36 Cl2 N2 Zr
• Calculated formula: C23 H36 Cl2 N2 Zr
• SMILES: [Zr]1234(Cl)(Cl)(N(Cc5c(N(C)C)cccc5)C(C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis, characterization, and catalytic properties of new half-sandwich zirconium(iv) complexes.
• Authors of publication: Liu, Kefeng; Wu, Qiaolin; Luo, Xuyang; Gao, Wei; Mu, Ying
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 3461 - 3467
• a: 8.0251 ± 0.0006 Å
• b: 11.4954 ± 0.0008 Å
• c: 13.8983 ± 0.001 Å
• α: 105.015 ± 0.001°
• β: 94.082 ± 0.001°
• γ: 98.191 ± 0.001°
• Cell volume: 1217.87 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No