Information card for entry 4508207

Structure parameters

• Chemical name: 1-(5-(pyren-1-yl)-3-phenyl-4,5-dihydropyrazol-1-yl)ethanone chloroform solvate
• Formula: C28 H21 Cl3 N2 O
• Calculated formula: C28 H21 Cl3 N2 O
• SMILES: O=C(N1N=C(CC1c1ccc2c3c1ccc1c3c(cc2)ccc1)c1ccccc1)C.C(Cl)(Cl)Cl
• Title of publication: Regulation of Arrangements of Pyrene Fluorophores via Solvates and Cocrystals for Fluorescence Modulation
• Authors of publication: Feng, Qi; Wang, Mingliang; Dong, Baoli; He, Jing; Xu, Chunxiang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4418
• a: 9.358 ± 0.0019 Å
• b: 13.305 ± 0.003 Å
• c: 20.465 ± 0.004 Å
• α: 95.37 ± 0.03°
• β: 95.93 ± 0.03°
• γ: 100.08 ± 0.03°
• Cell volume: 2479 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2022
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1595
• 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