Information card for entry 4501187

Structure parameters

• Formula: C64 H28 Br F6 I4 S8
• Calculated formula: C64 H28 Br F6 I4 S8
• SMILES: IC#Cc1ccc(C#Cc2c(c(c3c(c(c(c(c3F)C#Cc3ccc(cc3)C#CI)F)C#Cc3ccc(cc3)C#CI)F)c(c(c2F)C#Cc2ccc(cc2)C#CI)F)F)cc1.S1C(SC2=C1SCCCS2)=C1SC2=C(S1)SCCCS2.[Br-]
• Title of publication: Halogen-Bonded, Eight-fold PtS-Type Interpenetrated Supramolecular Network. A Study toward Redundant and Cross-Bar Supramolecular Nanowire Crystal
• Authors of publication: Lieffrig, Julien; Yamamoto, Hiroshi M.; Kusamoto, Tetsuro; Cui, Henbo; Jeannin, Olivier; Fourmigué, Marc; Kato, Reizo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4267
• a: 12.098 ± 0.002 Å
• b: 16.807 ± 0.003 Å
• c: 34.29 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6972 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No