Information card for entry 7225270

Structure parameters

• Formula: C34 H32 N2 O4 S2
• Calculated formula: C34 H32 N2 O4 S2
• SMILES: s1c(c2sc(cc2)c2cc3C(=O)N(C(=O)c3cc2)CCCCC)ccc1c1cc2c(C(=O)N(C2=O)CCCCC)cc1
• 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: 7.8929 ± 0.0013 Å
• b: 13.988 ± 0.002 Å
• c: 14.098 ± 0.002 Å
• α: 100.29 ± 0.002°
• β: 99.834 ± 0.002°
• γ: 102.275 ± 0.002°
• Cell volume: 1460.7 ± 0.4 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: 0.0707
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No