Information card for entry 4325015

Structure parameters

• Formula: C18 H16 I S8
• Calculated formula: C18 H16 I S8
• Title of publication: Syntheses, Crystal Structures, Transport Properties and First-Principles Electronic Structure Study of the (tTTF)2X (X = Br, I) Low-Dimensional Antiferromagnets
• Authors of publication: Marc Fourmigué; Eric W. Reinheimer; Ali Assaf; Olivier Jeannin; Ali Saad; Pascale Auban-Senzier; Pere Alemany; Antonio Rodríguez-Fortea; Enric Canadell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4171 - 4181
• a: 6.3911 ± 0.0003 Å
• b: 7.3621 ± 0.0004 Å
• c: 12.7704 ± 0.0006 Å
• α: 73.978 ± 0.003°
• β: 85.998 ± 0.004°
• γ: 72.096 ± 0.003°
• Cell volume: 549.49 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No