Information card for entry 7229890

Structure parameters

• Chemical name: 1-acetyl-3-(phenyl)-5-(1-pyrenyl) pyrazoline
• Formula: C27 H20 N2 O
• Calculated formula: C27 H20 N2 O
• SMILES: N1(N=C(CC1c1c2ccc3c4c2c(ccc4ccc3)cc1)c1ccccc1)C(=O)C
• Title of publication: Polymorphism and solvates of 1-acetyl-3-(phenyl)-5-(1-pyrenyl)pyrazoline: the structures, thermal and optical-physical properties
• Authors of publication: Feng, Qi; Wang, Jiali; Ding, Shiyuan; Chen, Yang; Diao, Guowang; Zhu, Pingting
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 661
• a: 9.3054 ± 0.0009 Å
• b: 28.633 ± 0.003 Å
• c: 15.6531 ± 0.0016 Å
• α: 90°
• β: 103.437 ± 0.003°
• γ: 90°
• Cell volume: 4056.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1595
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No