Information card for entry 4071446

Structure parameters

• Chemical name: (Ethoxy-(benzo[b]thien-2-yl)-methylidene)-(pentacarbonyl)-chromium
• Formula: C16 H10 Cr O6 S
• Calculated formula: C16 H10 Cr O6 S
• SMILES: C([Cr](C#[O])(C#[O])(=C(c1cc2ccccc2s1)OCC)(C#[O])C#[O])#[O]
• Title of publication: Steric and Electronic Effects of Metal-Containing Substituents in Fischer Carbene Complexes of Chromium
• Authors of publication: Bezuidenhout, Daniela I.; van der Watt, Elisia; Liles, David C.; Landman, Marilé; Lotz, Simon
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2447
• a: 9.2928 ± 0.0011 Å
• b: 7.633 ± 0.0009 Å
• c: 12.4413 ± 0.0015 Å
• α: 90°
• β: 104.249 ± 0.002°
• γ: 90°
• Cell volume: 855.34 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No