Information card for entry 4029100

Structure parameters

• Common name: Nitro DHA 056
• Formula: C18 H11 N3 O2
• Calculated formula: C18 H11 N3 O2
• SMILES: O=N(=O)c1ccc(C2=CC3=CC=CC=CC3C2(C#N)C#N)cc1
• 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: 6.1413 ± 0.0002 Å
• b: 8.6786 ± 0.0003 Å
• c: 14.2186 ± 0.0006 Å
• α: 84.699 ± 0.002°
• β: 83.15 ± 0.002°
• γ: 74.522 ± 0.002°
• Cell volume: 723.67 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No