Information card for entry 7009863

Structure parameters

• Formula: C27 H22 Cl2 Cr N6 S8
• Calculated formula: C27 H22 Cl2 Cr N6 S8
• SMILES: [Cr]1(N=C=S)(N=C=S)(N=C=S)(N=C=S)[n]2cccc3c2c2[n]1cccc2cc3.S1C(=C(SC1=C1SC(=C(S1)C)C)C)C.ClCCl
• 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: 8.858 ± 0.0006 Å
• b: 12.905 ± 0.0005 Å
• c: 16.341 ± 0.0011 Å
• α: 71.756 ± 0.004°
• β: 80.504 ± 0.003°
• γ: 80.119 ± 0.004°
• Cell volume: 1735.36 ± 0.18 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 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 significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No