Information card for entry 2013779

Structure parameters

• Chemical name: trans-dichloro-cis-Bis(3,6-dimethylcarbazolyl)-cis- bis(tetrahydrofuran)zirconium(IV) benzene sesquisolvate
• Formula: C45 H49 Cl2 N2 O2 Zr
• Calculated formula: C45 H49 Cl2 N2 O2 Zr
• SMILES: c12ccc(cc1c1cc(ccc1n2[Zr](n1c2ccc(cc2c2cc(ccc12)C)C)(Cl)([O]1CCCC1)([O]1CCCC1)Cl)C)C.c1ccccc1.c1ccccc1
• Title of publication: <i>trans</i>-Dichloro-<i>cis</i>-bis(3,6-dimethylcarbazolyl)-<i>cis</i>-bis(tetrahydrofuran)zirconium(IV) benzene sesquisolvate
• Authors of publication: Nygren, Cara L.; Bragg, M. E. T.; Turner, John F. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m4 - m6
• a: 10.2 ± 0.003 Å
• b: 17.594 ± 0.005 Å
• c: 22.76 ± 0.007 Å
• α: 90°
• β: 100.2 ± 0.005°
• γ: 90°
• Cell volume: 4020 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes