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Information card for entry 2013779
Preview
Coordinates | 2013779.cif |
---|---|
Structure factors | 2013779.hkl |
Original IUCr paper | HTML |
Chemical name | trans-dichloro-cis-Bis(3,6-dimethylcarbazolyl)-cis- bis(tetrahydrofuran)zirconium(IV) benzene sesquisolvate |
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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 Å3 |
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 |
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