Information card for entry 4510005

Structure parameters

• Common name: tetrathiafulvalene chloranil
• Formula: C12 H4 Cl4 O2 S4
• Calculated formula: C12 H4 Cl4 O2 S4
• SMILES: S1C=CSC1=C1SC=CS1.ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl
• Title of publication: The Black Polymorph of TTF-CA: TTF Polymorphism and Solvent Effects in Mechanochemical and Vapor Digestion Syntheses, FT-IR, Crystal Packing, and Electronic Structure
• Authors of publication: Lapidus, Saul H.; Naik, Amit; Wixtrom, Alex; Massa, Nestor E.; Ta Phuoc, Vinh; del Campo, Leire; Lebègue, Sébastien; Ángyán, János G.; Abdel-Fattah, Tarek; Pagola, Silvina
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 91
• a: 10.7692 ± 0.0003 Å
• b: 11.0465 ± 0.0003 Å
• c: 6.6085 ± 0.0001 Å
• α: 101.356 ± 0.003°
• β: 93.669 ± 0.002°
• γ: 89.295 ± 0.001°
• Cell volume: 769.19 ± 0.03 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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 R(I) for significantly intense reflections: 0.0295
• Goodness-of-fit parameter for all reflections: 1.34
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.699931 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No