Information card for entry 4029099

Structure parameters

• Formula: C19 H14 N2
• Calculated formula: C19 H14 N2
• SMILES: N#CC1(C(=CC2=CC=CC=CC12)c1ccc(cc1)C)C#N
• 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: 7.767 ± 0.0005 Å
• b: 10.3455 ± 0.0007 Å
• c: 17.8038 ± 0.0013 Å
• α: 90°
• β: 94.103 ± 0.003°
• γ: 90°
• Cell volume: 1426.93 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No