Information card for entry 7209752

Structure parameters

• Chemical name: 1-(5-(pyren-1-yl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol- 1-yl)ethanone-2-naphthol co-crystal
• Formula: C38 H30 N2 O3
• Calculated formula: C38 H30 N2 O3
• SMILES: c12ccc3c4c1c(ccc4ccc3)ccc2[C@H]1N(N=C(C1)c1ccc(OC)cc1)C(=O)C.Oc1ccc2ccccc2c1
• 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: 10.133 ± 0.002 Å
• b: 8.776 ± 0.0018 Å
• c: 16.458 ± 0.003 Å
• α: 90°
• β: 92.6 ± 0.03°
• γ: 90°
• Cell volume: 1462.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No