Information card for entry 4349579

Structure parameters

• Formula: C11 H14 O S3
• Calculated formula: C11 H14 O S3
• SMILES: S1C(=O)Sc2c1sc(C(C)C)c2C(C)C
• Title of publication: Gold and nickel alkyl substituted bis-thiophenedithiolene complexes: anionic and neutral forms
• Authors of publication: Andrade, Marta M.; Silva, Rafaela A. L.; Santos, Isabel C.; Lopes, Elsa B.; Rabaça, Sandra; Pereira, Laura C. J.; Coutinho, Joana T.; Telo, João P.; Rovira, Concepció; Almeida, Manuel; Belo, Dulce
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 270
• a: 8.3881 ± 0.0003 Å
• b: 9.2948 ± 0.0005 Å
• c: 15.6577 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1220.76 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No