Information card for entry 7204943

Structure parameters

• Formula: C32 H24 Cl2 I2 S16
• Calculated formula: C32 H24 Cl2 I2 S16
• SMILES: C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.IC#Cc1cc(C)c(C#CI)cc1C.[Cl-].C1(SC2=C(S1)SCCS2)=C1SC2=C(S1)SCCS2.[Cl-]
• Title of publication: Structural and physical properties of conducting cation radical salts containing supramolecular assemblies based on p-bis(iodoethynyl)benzene derivatives
• Authors of publication: Yamamoto, Hiroshi M.; Maeda, Ryoko; Yamaura, Jun-Ichi; Kato, Reizo
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1034
• a: 23.072 ± 0.002 Å
• b: 14.695 ± 0.001 Å
• c: 6.277 ± 0.0003 Å
• α: 90°
• β: 96.928 ± 0.005°
• γ: 90°
• Cell volume: 2112.6 ± 0.3 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0518
• Goodness-of-fit parameter for significantly intense reflections: 3.537
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No