Information card for entry 7225269

Structure parameters

• Formula: C48 H48 N2 O4 S2
• Calculated formula: C48 H48 N2 O4 S2
• SMILES: c1(sc(cc1)c1ccc2c3c1cccc3C(=O)N(C2=O)CCCCCCCC)c1ccc(c2ccc3c4c2cccc4C(=O)N(C3=O)CCCCCCCC)s1
• Title of publication: Synthesis and structure-property relationships of phthalimide and naphthalimide based organic π-conjugated small molecules.
• Authors of publication: Payne, Abby-Jo; Hendsbee, Arthur D.; McAfee, Seth M.; Paul, Devproshad K.; Karan, Kunal; Welch, Gregory C.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 21
• Pages of publication: 14709 - 14719
• a: 8.87 ± 0.013 Å
• b: 9.773 ± 0.014 Å
• c: 13.13 ± 0.03 Å
• α: 94.98 ± 0.02°
• β: 93.06 ± 0.02°
• γ: 116.609 ± 0.015°
• Cell volume: 1008 ± 3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.2914
• Residual factor for significantly intense reflections: 0.1161
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.2638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No