Information card for entry 4312479

Structure parameters

• Formula: C32 H26 Cr N6 S8
• Calculated formula: C32 H26 Cr N6 S8
• SMILES: C1(SC(=C(S1)C)C)=C1SC(=C(S1)C)C.N(=C=S)[Cr]([n]1ccc2ccccc2c1)([n]1ccc2ccccc2c1)(N=C=S)(N=C=S)N=C=S
• Title of publication: Bulk Spontaneous Magnetization in the New Radical Cation Salt TM-TTF[Cr(NCS)4(isoquinoline)2] (TM-TTF = Tetramethyltetrathiafulvalene)
• Authors of publication: M. Mas-Torrent; S. S. Turner; K. Wurst; J. Vidal-Gancedo; X. Ribas; J. Veciana; P. Day; C. Rovira
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7544 - 7549
• a: 8.269 ± 0.001 Å
• b: 10.211 ± 0.002 Å
• c: 11.176 ± 0.002 Å
• α: 89.244 ± 0.009°
• β: 88.114 ± 0.009°
• γ: 74.227 ± 0.007°
• Cell volume: 907.6 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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 for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.0725
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No