Information card for entry 1554074

Structure parameters

• Formula: C38 H31 N5 S2
• Calculated formula: C38 H31 N5 S2
• SMILES: c1(c(c2c(CCCC2)s1)C#N)/N=C/c1ccc(cc1)N(c1ccccc1)c1ccc(/C=N/c2c(c3c(CCCC3)s2)C#N)cc1
• Title of publication: Investigation of Triphenylamine‒Thiophene‒Azomethine Derivatives: Toward Understanding Their Electrochromic Behavior
• Authors of publication: Tremblay, Marie-Hélène; Skalski, Thomas; Gautier, Yohan; Pianezzola, Grégory; Skene, W. G.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 17
• Pages of publication: 9081
• a: 7.3893 ± 0.0003 Å
• b: 21.4956 ± 0.0008 Å
• c: 20.095 ± 0.0008 Å
• α: 90°
• β: 91.442 ± 0.002°
• γ: 90°
• Cell volume: 3190.8 ± 0.2 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No