Information card for entry 1552966

Structure parameters

• Formula: C39 H33 N5 O4 S2
• Calculated formula: C39 H33 N5 O4 S2
• SMILES: c12c(cc3c(n2)[nH]c(c3)c2sccc2)cc([nH]1)c1sccc1.CCC(CN1C(=O)c2ccc3c4c2c(ccc4C(=O)NC3=O)C1=O)CCCC
• Title of publication: Supramolecular control of organic p/n-heterojunctions by complementary hydrogen bonding.
• Authors of publication: Black, Hayden T.; Lin, Huaping; Bélanger-Gariépy, Francine; Perepichka, Dmitrii F.
• Journal of publication: Faraday discussions
• Year of publication: 2014
• Journal volume: 174
• Pages of publication: 297 - 312
• a: 6.9253 ± 0.0002 Å
• b: 13.3435 ± 0.0004 Å
• c: 18.5149 ± 0.0006 Å
• α: 88.562 ± 0.0017°
• β: 84.154 ± 0.0019°
• γ: 76.656 ± 0.0019°
• Cell volume: 1656.07 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0769
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No