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Information card for entry 4029343
Preview
Coordinates | 4029343.cif |
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Original paper (by DOI) | HTML |
Formula | C44 H33 N3 O2 |
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Calculated formula | C44 H33 N3 O2 |
SMILES | O=C1N(C(=O)[C@@H]2C3c4cccc(c4C(c4c(cccc34)C#Cc3ccccc3)[C@H]12)C#Cc1ccccc1)c1ccc(N(C)C)cc1.N#CC.O=C1N(C(=O)[C@H]2C3c4cccc(c4C(c4c(cccc34)C#Cc3ccccc3)[C@@H]12)C#Cc1ccccc1)c1ccc(N(C)C)cc1.N#CC |
Title of publication | Photoactivatable Anthracenes. |
Authors of publication | Thapaliya, Ek Raj; Captain, Burjor; Raymo, Françisco M |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 9 |
Pages of publication | 3973 - 3981 |
a | 8.502 ± 0.0003 Å |
b | 11.6522 ± 0.0004 Å |
c | 17.4372 ± 0.0006 Å |
α | 104.952 ± 0.001° |
β | 92.109 ± 0.001° |
γ | 98.182 ± 0.001° |
Cell volume | 1647.09 ± 0.1 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0456 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for significantly intense reflections | 0.1005 |
Weighted residual factors for all reflections included in the refinement | 0.1058 |
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 |
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