Information card for entry 7706298

Structure parameters

• Formula: C16 H12 Cr O6 S2
• Calculated formula: C16 H12 Cr O6 S2
• SMILES: [Cr]1(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)c2c(sc3c2scc3)C=1OCC
• Title of publication: Chelated Fischer carbene complexes of annulated thiophenes: synthesis, structure and electrochemistry.
• Authors of publication: Lamprecht, Zandria; Malan, Frederick P.; Fernández, Israel; Lotz, Simon; Bezuidenhout, Daniela I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 43
• Pages of publication: 15339 - 15354
• a: 7.4276 ± 0.0004 Å
• b: 10.7016 ± 0.0006 Å
• c: 12.2391 ± 0.0006 Å
• α: 74.238 ± 0.002°
• β: 75.469 ± 0.002°
• γ: 71.41 ± 0.002°
• Cell volume: 872.91 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No