Information card for entry 1507185

Structure parameters

• Chemical name: 2-[(pentafluorophenyl)ethynyl]azulene
• Formula: C18 H7 F5
• Calculated formula: C18 H7 F5
• SMILES: Fc1c(F)c(F)c(C#Cc2cc3c(c2)ccccc3)c(F)c1F
• Title of publication: Syntheses and tunable emission properties of 2-alkynyl azulenes.
• Authors of publication: Koch, Michael; Blacque, Olivier; Venkatesan, Koushik
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1580 - 1583
• a: 7.0895 ± 0.0003 Å
• b: 30.5179 ± 0.0009 Å
• c: 6.8117 ± 0.0002 Å
• α: 90°
• β: 104.535 ± 0.004°
• γ: 90°
• Cell volume: 1426.59 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No