Information card for entry 4516337

Structure parameters

• Formula: C31 H18 N2 O
• Calculated formula: C31 H18 N2 O
• Title of publication: Understanding Charge-Transfer Interaction Mode in Cocrystals and Solvates of 1-Phenyl-3-(pyren-1-yl) Prop-2-en-1-one and TCNQ
• Authors of publication: Sun, Hao; Wang, Mingliang; Wei, Xiang; Zhang, Ruimin; Wang, Shengzhi; Khan, Arshad; Usman, Rabia; Feng, Qi; Du, Man; Yu, Fangfang; Zhang, Wei; Xu, Chunxiang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 4032
• a: 12.335 ± 0.003 Å
• b: 10.607 ± 0.002 Å
• c: 17.974 ± 0.004 Å
• α: 90°
• β: 106.33 ± 0.03°
• γ: 90°
• Cell volume: 2256.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1837
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No