Information card for entry 7009862

Structure parameters

• Formula: C64 H54 Cr2 N12 S8 Se12
• Calculated formula: C64 H54 Cr2 N12 S8 Se12
• 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: 11.576 ± 0.003 Å
• b: 43.097 ± 0.019 Å
• c: 15.918 ± 0.003 Å
• α: 90°
• β: 99.816 ± 0.017°
• γ: 90°
• Cell volume: 7825 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No