Information card for entry 7706296

Structure parameters

• Formula: C20 H19 Br Cr O6 S2
• Calculated formula: C20 H19 Br Cr O6 S2
• SMILES: Brc1c(sc2c3c(sc12)C(=[Cr](=C3OCC)(C#[O])(C#[O])(C#[O])C#[O])OCC)CCCC
• 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: 7.5092 ± 0.0002 Å
• b: 10.8694 ± 0.0003 Å
• c: 15.5717 ± 0.0003 Å
• α: 100.253 ± 0.002°
• β: 102.1 ± 0.002°
• γ: 108.802 ± 0.003°
• Cell volume: 1134.27 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No