Information card for entry 4503933

Structure parameters

• Formula: C12 H14 Cl N2 O6 S6
• Calculated formula: C12 H14 Cl N2 O6 S6
• SMILES: Cl(=O)(=O)(=O)[O-].S1C(=C(SC1=C1SC(=C(S1)SC)SC)C(=O)NC)C(=O)NC
• Title of publication: Tetrathiafulvalene-Diamide Salts with S···S and C···C Stacked Radical Couples
• Authors of publication: Lu, Wen; Zhu, Qin-Yu; Dai, Jie; Zhang, Yong; Bian, Guo-Qing; Liu, Yu; Zhang, De-Qing
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 652
• a: 7.4716 ± 0.0011 Å
• b: 10.4775 ± 0.0016 Å
• c: 13.571 ± 0.002 Å
• α: 112.049 ± 0.003°
• β: 91.326 ± 0.002°
• γ: 99.671 ± 0.003°
• Cell volume: 966.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No