Information card for entry 4029102

Structure parameters

• Common name: 076 EtOH
• Formula: C19 H14 N2 O
• Calculated formula: C19 H14 N2 O
• SMILES: O(c1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1)C
• Title of publication: Syntheses of donor-acceptor-functionalized dihydroazulenes.
• Authors of publication: Broman, Søren Lindbæk; Jevric, Martyn; Bond, Andrew D.; Nielsen, Mogens Brøndsted
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 41 - 64
• a: 9.3037 ± 0.0008 Å
• b: 19.5952 ± 0.0015 Å
• c: 8.1866 ± 0.0006 Å
• α: 90°
• β: 101.163 ± 0.003°
• γ: 90°
• Cell volume: 1464.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No