Information card for entry 7209751

Structure parameters

• Chemical name: 1-(5-(pyren-1-yl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl)ethanone
• Formula: C28 H22 N2 O2
• Calculated formula: C28 H22 N2 O2
• Title of publication: Tuning solid-state fluorescence of pyrene derivatives via a cocrystal strategy
• Authors of publication: Feng, Qi; Wang, Mingliang; Dong, Baoli; Xu, Chunxiang; Zhao, Jing; Zhang, Hongjuan
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 3623
• a: 8.7264 ± 0.0017 Å
• b: 13.335 ± 0.003 Å
• c: 19.06 ± 0.004 Å
• α: 84.69 ± 0.03°
• β: 86.33 ± 0.03°
• γ: 75.72 ± 0.03°
• Cell volume: 2138.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No