Information card for entry 4116730

Structure parameters

• Formula: C22 H16 Br I2 S16
• Calculated formula: C22 H16 Br0.5 I2 S16
• 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: 7.743 ± 0.001 Å
• b: 17.651 ± 0.002 Å
• c: 6.739 ± 0.009 Å
• α: 99.82 ± 0.01°
• β: 106.9 ± 0.01°
• γ: 82.39 ± 0.01°
• Cell volume: 865 ± 1.2 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 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 significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.0782
• Goodness-of-fit parameter for significantly intense reflections: 5.46
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No