Information card for entry 4078776

Structure parameters

• Chemical name: [2,3-Di(ethoxymethylidenyl)-benzothiophene](tetracarbonyl) chromium
• 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 ų
• 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