Information card for entry 7229889

Structure parameters

• Chemical name: 1-acetyl-3-(phenyl)-5-(1-pyrenyl) pyrazoline-propanoic acid solvate
• Formula: C30 H26 N2 O3
• Calculated formula: C30 H26 N2 O3
• SMILES: c1cc2c3c4c1c(ccc4ccc3ccc2)C1CC(=NN1C(=O)C)c1ccccc1.CCC(=O)O
• 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: 10.5529 ± 0.0018 Å
• b: 25.439 ± 0.005 Å
• c: 8.9279 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2396.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No