Information card for entry 7018542

Structure parameters

• Formula: C27 H36 Cl2 N2 Zr
• Calculated formula: C27 H36 Cl2 N2 Zr
• SMILES: [Zr]1234(Cl)(Cl)(N(c5c(cccc5C)C)Cc5c(N(C)C)cccc5)[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: 8.5545 ± 0.0005 Å
• b: 13.502 ± 0.0008 Å
• c: 23.1132 ± 0.0014 Å
• α: 90°
• β: 93.108 ± 0.001°
• γ: 90°
• Cell volume: 2665.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No