Information card for entry 4032836

Structure parameters

• Formula: C52 N4 O4
• Calculated formula: C52 N4 O4
• SMILES: N#CC1(C2c3cc(C4C([C@H]5C=C(C=CC=C5C=4)c4ccc(COC(=O)CCCCCCC(=O)OCc5ccc(C6=C[C@@H]1C(=CC=C6)C=2)cc5)cc4)(C#N)C#N)ccc3)C#N
• 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: 30.731 ± 0.002 Å
• b: 29.5041 ± 0.0019 Å
• c: 11.0727 ± 0.0007 Å
• α: 90°
• β: 95.596 ± 0.002°
• γ: 90°
• Cell volume: 9991.7 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.1633
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.3001
• Weighted residual factors for all reflections included in the refinement: 0.3345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No