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Information card for entry 1553124
Preview
Coordinates | 1553124.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,2-bis(η5-cyclopentadienyl)-3-tert-butyldimethylsilyl- 5-diethylamino-1-thia-2-zirconacyclopenta-3,4-diene |
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Formula | C23 H35 N S Si Zr |
Calculated formula | C23 H35 N S Si Zr |
SMILES | [C]1(#[C]2C(=[S][Zr]3456789%1012([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101)N(CC)CC)[Si](C)(C)C(C)(C)C |
Title of publication | Sulfur-containing stable five-membered “cycloallene” complexes: 1-thia-2-zircona- and 1-thia-2-titanacyclopenta-3,4-dienes |
Authors of publication | Suzuki, Noriyuki; Asada, Takumi; Kawamura, Akiko; Masuyama, Yoshiro |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 6 |
Pages of publication | 681 |
a | 18.125 ± 0.005 Å |
b | 9.87 ± 0.002 Å |
c | 14.346 ± 0.004 Å |
α | 90° |
β | 110.563 ± 0.004° |
γ | 90° |
Cell volume | 2402.9 ± 1.1 Å3 |
Cell temperature | 153 K |
Ambient diffraction temperature | 153 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 | 0.0367 |
Residual factor for significantly intense reflections | 0.0321 |
Weighted residual factors for significantly intense reflections | 0.0716 |
Weighted residual factors for all reflections included in the refinement | 0.075 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1553124.html
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Users of the data should acknowledge the original authors of the
structural data.