Information card for entry 4506908

Structure parameters

• Chemical name: 1-(5-(anthracen-10-yl)-3-(4-methoxyphenyl)-4,5-dihydropyrazol-1-yl)ethanone, acetic acid solvate
• Formula: C28 H26 N2 O4
• Calculated formula: C28 H26 N2 O4
• SMILES: N1(N=C(c2ccc(OC)cc2)CC1c1c2ccccc2cc2c1cccc2)C(=O)C.OC(=O)C
• Title of publication: Tuning Solid-State Fluorescence of a Twisted π-Conjugated Molecule by Regulating the Arrangement of Anthracene Fluorophores
• Authors of publication: Dong, Baoli; Wang, Mingliang; Xu, Chunxiang; Feng, Qi; Wang, Yan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 5986
• a: 8.2824 ± 0.0019 Å
• b: 11.048 ± 0.003 Å
• c: 14.035 ± 0.003 Å
• α: 86.649 ± 0.003°
• β: 76.491 ± 0.003°
• γ: 70.242 ± 0.003°
• Cell volume: 1174.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No