Information card for entry 7209750

Structure parameters

• Chemical name: 1-(5-(pyren-1-yl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl)ethanone-phenol co-crystal
• Formula: C34 H28 N2 O3
• Calculated formula: C34 H28 N2 O3
• SMILES: O=C(N1N=C(CC1c1c2ccc3c4c2c(ccc4ccc3)cc1)c1ccc(OC)cc1)C.Oc1ccccc1
• 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: 8.974 ± 0.0018 Å
• b: 9.951 ± 0.002 Å
• c: 29.751 ± 0.006 Å
• α: 90°
• β: 90.34 ± 0.03°
• γ: 90°
• Cell volume: 2656.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No