Information card for entry 1520367

Structure parameters

• Formula: C46 H58 Br2 S3
• Calculated formula: C46 H58 Br2 S3
• SMILES: c12c(c3c(C(c4cc(ccc34)Br)(CCCCCC)CCCCCC)s2)sc2c1sc1c2c2c(C1(CCCCCC)CCCCCC)cc(cc2)Br
• Title of publication: C46H58Br2S3
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.; Afonina, Irina; Kanibolotsky, Alexander
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 716
• a: 11.3163 ± 0.0003 Å
• b: 11.8126 ± 0.0002 Å
• c: 33.2617 ± 0.0007 Å
• α: 90°
• β: 99.35 ± 0.001°
• γ: 90°
• Cell volume: 4387.18 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No