Information card for entry 7154910

Structure parameters

• Chemical name: 2,3,7-triphenylazulene-1-carbonitrile
• Formula: C29 H19 N
• Calculated formula: C29 H19 N
• SMILES: c1(c(c2cc(c3ccccc3)cccc2c1c1ccccc1)C#N)c1ccccc1
• Title of publication: Azulenium chemistry: towards new derivatives of photochromic dihydroazulenes.
• Authors of publication: Petersen, Anne Ugleholdt; Jevric, Martyn; Elm, Jonas; Olsen, Stine T.; Tortzen, Christian G.; Kadziola, Anders; Mikkelsen, Kurt V.; Nielsen, Mogens Brøndsted
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2403 - 2412
• a: 8.4949 ± 0.0003 Å
• b: 9.3648 ± 0.0004 Å
• c: 13.7906 ± 0.0006 Å
• α: 109.695 ± 0.0014°
• β: 101.587 ± 0.0012°
• γ: 94.8212 ± 0.0013°
• Cell volume: 998.07 ± 0.07 ų
• Cell temperature: 122 K
• Ambient diffraction temperature: 122 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: 0.0757
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No