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Information card for entry 1513401
Preview
Coordinates | 1513401.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C81 H108 F15 N15 O9 |
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Calculated formula | C81 H108 F15 N15 O9 |
SMILES | Fc1c(NC(=O)Nc2c(NC(=O)NCCN(CCNC(=O)Nc3ccccc3NC(=O)Nc3c(F)c(F)c(F)c(F)c3F)CCNC(=O)Nc3ccccc3NC(=O)Nc3c(F)c(F)c(F)c(F)c3F)cccc2)c(F)c(F)c(F)c1F.O=C([O-])[O-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
Title of publication | Absorption of Atmospheric CO2 as Carbonate Inside the Molecular Cavity of a New Tripodal Hexaurea Receptor. |
Authors of publication | Pramanik, Avijit; Emami Khansari, Maryam; Powell, Douglas R.; Fronczek, Frank R.; Hossain, Md Alamgir |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 2 |
Pages of publication | 366 - 369 |
a | 41.2339 ± 0.0011 Å |
b | 13.6303 ± 0.0004 Å |
c | 15.0005 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 8430.7 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.042 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.0836 |
Weighted residual factors for all reflections included in the refinement | 0.0874 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
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/1513401.html
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Users of the data should acknowledge the original authors of the
structural data.