Information card for entry 4506909

Structure parameters

• Chemical name: 1-(5-(anthracen-10-yl)-3-(4-methoxyphenyl)- 4,5-dihydropyrazol-1-yl) ethanone.propane diacid cocrystal
• Formula: C29 H26 N2 O6
• Calculated formula: C29 H26 N2 O6
• SMILES: N1=C(c2ccc(OC)cc2)CC(c2c3c(cc4c2cccc4)cccc3)N1C(=O)C.O=C(O)CC(=O)O
• 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: 10.343 ± 0.002 Å
• b: 10.623 ± 0.002 Å
• c: 12.106 ± 0.002 Å
• α: 93 ± 0.03°
• β: 91.92 ± 0.03°
• γ: 113.69 ± 0.03°
• Cell volume: 1214.2 ± 0.5 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: 0.0797
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No