Information card for entry 4032837

Structure parameters

• Formula: C56 N4 O4
• Calculated formula: C56 N4 O4
• SMILES: O1Cc2ccc(C3=C[C@@H]4C(=CC=C3)C=C(c3cc(C5C(C#N)(C#N)[C@@H]6C=C(c7ccc(cc7)COC(=O)CCCCCCCCCCC1=O)C=CC=C6C=5)ccc3)C4(C#N)C#N)cc2.O1Cc2ccc(C3=C[C@H]4C(=CC=C3)C=C(c3cc(C5C(C#N)(C#N)[C@H]6C=C(c7ccc(cc7)COC(=O)CCCCCCCCCCC1=O)C=CC=C6C=5)ccc3)C4(C#N)C#N)cc2
• Title of publication: Photoswitchable Dihydroazulene Macrocycles for Solar Energy Storage: The Effects of Ring Strain.
• Authors of publication: Vlasceanu, Alexandru; Frandsen, Benjamin N.; Skov, Anders B.; Hansen, Anne Schou; Rasmussen, Mads Georg; Kjaergaard, Henrik G.; Mikkelsen, Kurt V.; Nielsen, Mogens Brøndsted
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10398 - 10407
• a: 10.9966 ± 0.0016 Å
• b: 11.7042 ± 0.0016 Å
• c: 17.918 ± 0.003 Å
• α: 74.512 ± 0.004°
• β: 86.687 ± 0.004°
• γ: 86.239 ± 0.004°
• Cell volume: 2215.7 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1358
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2689
• Weighted residual factors for all reflections included in the refinement: 0.3129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No