Information card for entry 4507124

Structure parameters

• Common name: DTPY-A
• Formula: C23 H23 N5 O2 S2
• Calculated formula: C23 H23 N5 O2 S2
• SMILES: S1C(=Cc2c3c1ccc1c3c(SC=C1)cc2)c1n(c2ncnc(N)c2n1)CCCC.O.O
• Title of publication: Nucleobase-Functionalized 1,6-Dithiapyrene-Type Electron-Donors: Supramolecular Assemblies by Complementary Hydrogen-Bonds and π-Stacks
• Authors of publication: Murata, Tsuyoshi; Miyazaki, Eigo; Nakasuji, Kazuhiro; Morita, Yasushi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5815
• a: 20.0919 ± 0.0007 Å
• b: 4.82854 ± 0.00014 Å
• c: 22.4026 ± 0.0016 Å
• α: 90°
• β: 101.226 ± 0.007°
• γ: 90°
• Cell volume: 2131.79 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1275
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No