Information card for entry 2006650

Structure parameters

• Common name: 1,8a-dihydroazulene
• Chemical name: 1,1-dicyano-2-p-cyanophenyl-1,8a-dihydroazulene
• Formula: C19 H11 N3
• Calculated formula: C19 H11 N3
• SMILES: N#CC1(C(=CC2=CC=CC=CC12)c1ccc(cc1)C#N)C#N
• Title of publication: 2-<i>p</i>-Cyanophenyl-1,8a-dihydroazulene-1,1-dicarbonitrile and Methyl 1-Cyano-2-<i>p</i>-cyanophenyl-1,8a-dihydroazulene-1-carboxylate
• Authors of publication: Kaftory, Menahem; Botoshansky, Mark; Daub, Jörg; Christian Fischer; Alexander Bross
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1665 - 1667
• a: 10.016 ± 0.004 Å
• b: 9.185 ± 0.004 Å
• c: 9.105 ± 0.004 Å
• α: 102.68 ± 0.04°
• β: 116.9 ± 0.05°
• γ: 84.62 ± 0.03°
• Cell volume: 728.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.1201
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.154
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No