Information card for entry 7152024

Structure parameters

• Common name: 5-phenyldihydroazulene
• Formula: C24 H16 N2
• Calculated formula: C24 H16 N2
• SMILES: N#CC1(C(=CC2=CC(=CC=CC12)c1ccccc1)c1ccccc1)C#N
• Title of publication: New synthetic route to substituted dihydroazulene photoswitches.
• Authors of publication: Skov, Louise; Petersen, Michael Åxman; Broman, Søren Lindbæk; Bond, Andrew D.; Nielsen, Mogens Brøndsted
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 6498 - 6501
• a: 9.3107 ± 0.0007 Å
• b: 9.3161 ± 0.0007 Å
• c: 11.1998 ± 0.0011 Å
• α: 92.711 ± 0.004°
• β: 114.378 ± 0.003°
• γ: 100.866 ± 0.003°
• Cell volume: 860.44 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No