Information card for entry 4001485

Structure parameters

• Formula: C38 H22 Cr I4 N6 S12 Se4
• Calculated formula: C38 H22 Cr I4 N6 S12 Se4
• SMILES: IC1=C(I)SC(=C2[Se]C3=C([Se]2)SCCS3)S1.IC1=C(I)SC(=C2[Se]C3=C([Se]2)SCCS3)S1.S=C=N[Cr]([n]1ccc2c(c1)cccc2)([n]1ccc2c(c1)cccc2)(N=C=S)(N=C=S)N=C=S
• Title of publication: Iodine Substituted Tetrathiafulvalene Radical Cation Salts with [M(isoq)2(NCS)4]-Anions where M = CrIII, GaIII: Role of I···S and S···S Contacts on Structural and Magnetic Properties
• Authors of publication: Hervé, Katel; Cador, Olivier; Golhen, Stéphane; Costuas, Karine; Halet, Jean-François; Shirahata, Takashi; Muto, Tsuyoshi; Imakubo, Tatsuro; Miyazaki, Akira; Ouahab, Lahcène
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 790
• a: 9.9829 ± 0.0005 Å
• b: 10.4011 ± 0.0005 Å
• c: 13.7363 ± 0.0008 Å
• α: 88.374 ± 0.002°
• β: 75.559 ± 0.002°
• γ: 80.95 ± 0.002°
• Cell volume: 1363.94 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No