Information card for entry 7225218

Structure parameters

• Chemical name: (1S,8aR or 1R,8aS)-1-cyano-2,3-diphenyl-1,8a-dihydroazulene-1-carboxamide
• Formula: C27 H24 N2 O2
• Calculated formula: C27 H24 N2 O2
• SMILES: O=C(N)[C@]1(C#N)C(=C(C2=CC=CC=C[C@@H]12)c1ccccc1)c1ccccc1.O=C(C)C.O=C(N)[C@@]1(C#N)C(=C(C2=CC=CC=C[C@H]12)c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: Fine-tuning the lifetimes and energy storage capacities of meta-stable vinylheptafulvenes via substitution at the vinyl position
• Authors of publication: Cacciarini, Martina; Jevric, Martyn; Elm, Jonas; Petersen, Anne U.; Mikkelsen, Kurt V.; Nielsen, Mogens Brondsted
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.0724 ± 0.0007 Å
• b: 11.201 ± 0.0008 Å
• c: 11.4779 ± 0.0008 Å
• α: 99.022 ± 0.003°
• β: 106.294 ± 0.003°
• γ: 98.866 ± 0.003°
• Cell volume: 1081.27 ± 0.14 ų
• Cell temperature: 122 K
• Ambient diffraction temperature: 122 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No