Information card for entry 4507122

Structure parameters

• Common name: DTPY-buU_CH2Cl2
• Formula: C23 H20 Cl2 N2 O2 S2
• Calculated formula: C23 H20 Cl2 N2 O2 S2
• SMILES: ClCCl.S1C(=Cc2c3c1ccc1c3c(SC=C1)cc2)C1C(=O)NC(=O)N(C=1)CCCC
• 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: 11.105 ± 0.016 Å
• b: 8.731 ± 0.007 Å
• c: 23.51 ± 0.02 Å
• α: 90°
• β: 98.59 ± 0.05°
• γ: 90°
• Cell volume: 2254 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2333
• Residual factor for significantly intense reflections: 0.1262
• Weighted residual factors for significantly intense reflections: 0.3219
• Weighted residual factors for all reflections included in the refinement: 0.3777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No