Information card for entry 4076881

Structure parameters

• Formula: C25 H22 Cl2 Zr
• Calculated formula: C25 H22 Cl2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9%10c%11ccc%12[c]4%10[c]43[c]32[c]19c(ccc3CCC4CC%12)CC%11)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Characterization of a Zirconium Complex Containing a Corannulene-Based Ligand
• Authors of publication: Chin, Robert M.; Jarosh, Michael S.; Russell, Jason D.; Lachicotte, Rene J.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 2027
• a: 12.6274 ± 0.0006 Å
• b: 10.4427 ± 0.0005 Å
• c: 15.2552 ± 0.0007 Å
• α: 90°
• β: 94.226 ± 0.001°
• γ: 90°
• Cell volume: 2006.14 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0242
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No