Information card for entry 7018543

Structure parameters

• Formula: C31 H44 Cl2 N2 Zr
• Calculated formula: C31 H44 Cl2 N2 Zr
• SMILES: [Zr]1234(Cl)(Cl)(N(c5c(cccc5C(C)C)C(C)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: 20.13 ± 0.02 Å
• b: 8.833 ± 0.01 Å
• c: 19.65 ± 0.02 Å
• α: 90°
• β: 116.601 ± 0.015°
• γ: 90°
• Cell volume: 3124 ± 6 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: 0.1605
• Residual factor for significantly intense reflections: 0.1051
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No