Information card for entry 2006778

Structure parameters

• Common name: 1-cyano-2-p-bromophenyl-1,8a-azulene
• Chemical name: 1-cyano-2-p-bromophenyl-1,8a-azulene
• Formula: C17 H10 Br N
• Calculated formula: C17 H10 Br N
• SMILES: Brc1ccc(c2c(c3c(c2)ccccc3)C#N)cc1
• Title of publication: 1-Cyano-2-<i>p</i>-bromophenylazulene and 2-Azulenylmethyl 2-Anthraquinoate
• Authors of publication: Kaftory, Menahem; Botoshansky, Mark; Daub, Jörg; Mirlach, Albert
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1907 - 1909
• a: 8.91 ± 0.002 Å
• b: 3.973 ± 0.004 Å
• c: 37.261 ± 0.002 Å
• α: 90°
• β: 92.9 ± 0.01°
• γ: 90°
• Cell volume: 1317.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.1088
• Goodness-of-fit parameter for all reflections: 1.141
• Goodness-of-fit parameter for significantly intense reflections: 1.191
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No