Information card for entry 7227040

Structure parameters

• Formula: C34 H36 N4 O2 S2
• Calculated formula: C34 H36 N4 O2 S2
• SMILES: C1(=C2\C(=O)N(c3c2cc(cn3)c2cccs2)CCCCCC)\c2c(N(C1=O)CCCCCC)ncc(c2)c1cccs1
• Title of publication: Structure-Property Relationship of Two Structural Isomers of Thiophene-Flanked Diazaisoindigo on Carrier-Transport Properties
• Authors of publication: Ashizawa, Minoru; Hasegawa, Tsukasa; Kawauchi, Susumu; Masunaga, Hiroyasu; Hikima, Takaaki; Sato, Hiroyasu; Matsumoto, Hidetoshi
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.008 ± 0.00015 Å
• b: 5.00611 ± 0.00006 Å
• c: 21.3879 ± 0.0003 Å
• α: 90°
• β: 104.373 ± 0.0012°
• γ: 90°
• Cell volume: 1452.89 ± 0.03 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No