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Information card for entry 4078776
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Coordinates | 4078776.cif |
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Original paper (by DOI) | HTML |
Chemical name | [2,3-Di(ethoxymethylidenyl)-benzothiophene](tetracarbonyl) chromium |
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Formula | C18 H14 Cr O6 S |
Calculated formula | C18 H14 Cr O6 S |
SMILES | [Cr]1(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)c2c(C=1OCC)sc1c2cccc1 |
Title of publication | Fischer Dinuclear and Mononuclear Bis-Carbene Complexes of Thiophene and Thiophene Derivatives |
Authors of publication | Lotz, Simon; van Jaarsveld, Nina A.; Liles, David C.; Crause, Chantelle; Görls, Helmar; Terblans, Yvette M. |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 15 |
Pages of publication | 5371 |
a | 7.2106 ± 0.0005 Å |
b | 26.1162 ± 0.0016 Å |
c | 9.9037 ± 0.0006 Å |
α | 90° |
β | 103.189 ± 0.001° |
γ | 90° |
Cell volume | 1815.8 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0324 |
Residual factor for significantly intense reflections | 0.0274 |
Weighted residual factors for significantly intense reflections | 0.0727 |
Weighted residual factors for all reflections included in the refinement | 0.0751 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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