Information card for entry 4116736

Structure parameters

• Formula: C42 H24 Br I22 S24
• Calculated formula: C41 H24 Br0.25 I21 S24
• Title of publication: Multicomponent Molecular Conductors with Supramolecular Assembly: Iodine-Containing Neutral Molecules as Building Blocks
• Authors of publication: Hiroshi M. Yamamoto; Jun-Ichi Yamaura; Reizo Kato
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 5905 - 5913
• a: 23.435 ± 0.01 Å
• b: 23.4355 Å
• c: 8.13 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4465 ± 3 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 5
• Space group number: 90
• Hermann-Mauguin space group symbol: P 4 21 2
• Hall space group symbol: P 4ab 2ab
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.2498
• Goodness-of-fit parameter for all reflections: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No