Information card for entry 4116732

Structure parameters

• Formula: C24 H16 Br2 I6 S16
• Calculated formula: C24 H16 Br2 I6 S16
• SMILES: C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.IC(=C(I)I)I.IC#CI.[Br-].C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.[Br-]
• 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: 10.283 ± 0.002 Å
• b: 13.905 ± 0.003 Å
• c: 7.966 ± 0.002 Å
• α: 96.04 ± 0.02°
• β: 100.49 ± 0.02°
• γ: 80.48 ± 0.02°
• Cell volume: 1101.2 ± 0.4 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: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0575
• Goodness-of-fit parameter for significantly intense reflections: 5.921
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No