Information card for entry 7154909

Structure parameters

• Formula: C30 H20 N2
• Calculated formula: C30 H20 N2
• SMILES: c1ccc(C2=CC3C(C(=C(C3=CC=C2)c2ccccc2)c2ccccc2)(C#N)C#N)cc1
• Title of publication: Azulenium chemistry: towards new derivatives of photochromic dihydroazulenes.
• Authors of publication: Petersen, Anne Ugleholdt; Jevric, Martyn; Elm, Jonas; Olsen, Stine T.; Tortzen, Christian G.; Kadziola, Anders; Mikkelsen, Kurt V.; Nielsen, Mogens Brøndsted
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2403 - 2412
• a: 20.7675 ± 0.0011 Å
• b: 9.1432 ± 0.0004 Å
• c: 22.9483 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4357.5 ± 0.4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No