Information card for entry 7216506

Structure parameters

• Chemical name: 1-Acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline. 2,2-bis(4-hydroxyphenyl)propane cocrystal
• Formula: C40 H36 N2 O3
• Calculated formula: C40 H36 N2 O3
• SMILES: N1(N=C(CC1c1c2ccccc2cc2ccccc12)c1ccccc1)C(=O)C.Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1
• Title of publication: Investigation of molecular arrangements and solid-state fluorescence properties of solvates and cocrystals of 1-acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline
• Authors of publication: Feng, Qi; Wang, Mingliang; Xu, Chunxiang; Khan, Arshad; Wu, Xiaojuan; Lu, Jiao; Wei, Xiang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5820
• a: 11.478 ± 0.002 Å
• b: 15.142 ± 0.003 Å
• c: 19.266 ± 0.004 Å
• α: 90°
• β: 101.27 ± 0.03°
• γ: 90°
• Cell volume: 3283.9 ± 1.2 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: 0.158
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1906
• 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