Information card for entry 4030571

Structure parameters

• Formula: C78 H69 N O6 S3
• Calculated formula: C78 H69 N O6 S3
• SMILES: c12c3cc(cc1C(=C1c4ccccc4S(=O)(=O)c4ccccc14)c1c4c(cc(c1)CCCCCC)C(=C1c5ccccc5S(=O)(=O)c5ccccc15)c1c(c(cc(c1)CCCCCC)C3=C1c3ccccc3S(=O)(=O)c3ccccc13)N24)CCCCCC
• Title of publication: Synthesis and properties of arylvinylidene-bridged triphenylamines.
• Authors of publication: Hammer, Natalie; Shubina, Tatyana E.; Gisselbrecht, Jean-Paul; Hampel, Frank; Kivala, Milan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2418 - 2424
• a: 30.7925 ± 0.0009 Å
• b: 16.2373 ± 0.0006 Å
• c: 34.0415 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17020.3 ± 1.1 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2928
• Weighted residual factors for all reflections included in the refinement: 0.3178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No