Information card for entry 4314905

Structure parameters

• Formula: C11 H7 N3 O S4
• Calculated formula: C11 H7 N3 O S4
• SMILES: C1=CSC(=C2SC(=CS2)C(=O)Nc2cncnc2)S1
• Title of publication: Experimental and Theoretical Studies on Photophysical Properties: Tuning Redox-Active Amido-Tetrathiafulvalene Derivatives in Paramagnetic Coordination Complexes
• Authors of publication: Fabrice Pointillart; Thomas Cauchy; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1947 - 1960
• a: 8.365 ± 0.0012 Å
• b: 13.473 ± 0.003 Å
• c: 11.756 ± 0.002 Å
• α: 90°
• β: 100.431 ± 0.01°
• γ: 90°
• Cell volume: 1303 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2825
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No