Information card for entry 1507183

Structure parameters

• Chemical name: 2-(phenylethynyl)azulene
• Formula: C18 H12
• Calculated formula: C18 H12
• 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: 6.1073 ± 0.0002 Å
• b: 23.4255 ± 0.0005 Å
• c: 17.989 ± 0.0005 Å
• α: 90°
• β: 94.744 ± 0.002°
• γ: 90°
• Cell volume: 2564.81 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No