Information card for entry 4516340

Structure parameters

• Formula: C40 H22 Cl N4 O
• Calculated formula: C40 H22 Cl N4 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: 11.306 ± 0.002 Å
• b: 11.395 ± 0.002 Å
• c: 13.377 ± 0.003 Å
• α: 72.38 ± 0.03°
• β: 76.89 ± 0.03°
• γ: 69.92 ± 0.03°
• Cell volume: 1528.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.457
• Residual factor for significantly intense reflections: 0.1619
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.3138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No