Information card for entry 7009865

Structure parameters

• Formula: C22 H12 Cr N6 S8
• Calculated formula: C22 H12 Cr N6 S8
• SMILES: [Cr]1(N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]2c3c4[n]1cccc4ccc3ccc2.S1C(SC=C1)=C1SC=CS1
• Title of publication: TTF based charge transfer salts of [Cr(NCS)4(phen)]−: bulk magnetic order and crystal structures of the TTF, TMTTF (tetramethyltetrathiafulvalene) and TMTSF (tetramethyltetraselenafulvalene) derivatives †
• Authors of publication: Turner, Scott S.; Le Pevelen, Delphine; Day, Peter; Prout, Keith
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 16
• Pages of publication: 2739
• a: 15.289 ± 0.002 Å
• b: 8.466 ± 0.003 Å
• c: 21.015 ± 0.004 Å
• α: 90°
• β: 95.713 ± 0.011°
• γ: 90°
• Cell volume: 2706.6 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No