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Information card for entry 4032837
Preview
Coordinates | 4032837.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 N4 O4 |
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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 |
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 Å3 |
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 |
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The link is: https://www.crystallography.net/4032837.html
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Users of the data should acknowledge the original authors of the
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