Information card for entry 4038968

Structure parameters

• Formula: C16 H8 Cr O6 S3
• Calculated formula: C16 H8 Cr O6 S3
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)c1sc2sc3sccc3c2c1
• Title of publication: Synthesis and structure of annulated dithieno[2,3-b;3ʹ,2ʹ-d]thienyl- and ring-opened 3,3ʹ-bithienyl Fischer carbene complexes
• Authors of publication: Lamprecht, Zandria; Malan, Frederick P.; Liles, David C.; Lotz, Simon; Bezuidenhout, Daniela I.
• Journal of publication: Journal of Organometallic Chemistry
• Year of publication: 2020
• Journal volume: 925
• Pages of publication: 121466
• a: 6.8382 ± 0.0007 Å
• b: 9.8055 ± 0.001 Å
• c: 14.0893 ± 0.0013 Å
• α: 104.167 ± 0.003°
• β: 97.269 ± 0.003°
• γ: 104.205 ± 0.003°
• Cell volume: 870.3 ± 0.15 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: 0.0324
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No