Information card for entry 7155320

Structure parameters

• Formula: C33 H28 N4 O S
• Calculated formula: C33 H28 N4 O S
• SMILES: c1(c(c(c(c2ccc(cc2)N(c2ccccc2)c2ccccc2)s1)OCCCCCC)C#N)C=C(C#N)C#N
• Title of publication: Syntheses via a direct arylation method of push-pull molecules based on triphenylamine and 3-cyano-4-hexyloxythiophene moieties.
• Authors of publication: Grolleau, Jérémie; Gohier, Frédéric; Cabanetos, Clément; Allain, Magali; Legoupy, Stéphanie; Frère, Pierre
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 10516 - 10522
• a: 10.5659 ± 0.0003 Å
• b: 13.366 ± 0.0004 Å
• c: 20.8146 ± 0.0004 Å
• α: 84.956 ± 0.002°
• β: 76.05 ± 0.002°
• γ: 77.06 ± 0.002°
• Cell volume: 2778.58 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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 all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No