Information card for entry 4507121

Structure parameters

• Common name: DTPY-buU
• Formula: C22 H18 N2 O2 S2
• Calculated formula: C22 H13.5 N2 O2 S2
• 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: 12.2288 ± 0.0002 Å
• b: 12.4347 ± 0.0003 Å
• c: 13.5116 ± 0.001 Å
• α: 92.751 ± 0.006°
• β: 109.419 ± 0.008°
• γ: 106.704 ± 0.007°
• Cell volume: 1832.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.2838
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2358
• Weighted residual factors for all reflections included in the refinement: 0.2648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No