Information card for entry 7227189

Structure parameters

• Chemical name: PTCDI-C6 and coronene cocrystal
• Formula: C60 H42 N2 O4
• Calculated formula: C60 H42 N2 O4
• SMILES: c12c3ccc4c1c(ccc2c1c2c3ccc3c2c(cc1)C(=O)N(C3=O)C1CCCCC1)C(=O)N(C4=O)C1CCCCC1.c1c2ccc3c4c2c2c(ccc5ccc6ccc(cc3)c4c6c25)c1
• Title of publication: Donor-Acceptor Single Cocrystal of Coronene and Perylene Diimide: Molecular Self-Assembly and Charge-Transfer Photoluminescence
• Authors of publication: Wang, Chen; Wang, Jianlin; Wu, Na; Xu, Miao; Yang, Xiaomei; lu, yalin; Zang, Ling
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.251 ± 0.003 Å
• b: 10.585 ± 0.003 Å
• c: 14.082 ± 0.004 Å
• α: 78.553 ± 0.014°
• β: 78.63 ± 0.017°
• γ: 78.805 ± 0.017°
• Cell volume: 1024.9 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No