Information card for entry 7052148

Structure parameters

• Formula: C22 H12 Cl4 Fe O2 S16
• Calculated formula: C22 H12 Cl4 Fe O2 S16
• SMILES: O=C1SC(SC1=C1SC=CS1)=C1SC2=C(SCCS2)S1.O=C1SC(SC1=C1SC=CS1)=C1SC2=C(SCCS2)S1.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Nanowires of molecule-based charge-transfer salts
• Authors of publication: Jean-Philippe Savy; Dominique de Caro; Christophe Faulmann; Lydie Valade; Manuel Almeida; Tadahiro Koike; Hideki Fujiwara; Toyonari Sugimoto; Jordi Fraxedas; Thierry Ondarçuhu; Claude Pasquier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 519
• a: 14.2714 ± 0.0009 Å
• b: 12.8482 ± 0.001 Å
• c: 39.425 ± 0.003 Å
• α: 90°
• β: 104.958 ± 0.007°
• γ: 90°
• Cell volume: 6984.1 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.1466
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2551
• Weighted residual factors for all reflections included in the refinement: 0.2693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No