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Information card for entry 4119659
Preview
Coordinates | 4119659.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | N-(1-pyrenyl)-N'-(phenyl)-urea tetrabutylammonium acetate |
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Formula | C41 H55 N3 O3 |
Calculated formula | C41 H55 N3 O3 |
SMILES | C(=O)(Nc1ccc2ccc3cccc4ccc1c2c34)Nc1ccccc1.C(=O)(C)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC |
Title of publication | The Interaction of Fluoride with Fluorogenic Ureas: An ON1-OFF-ON2 Response |
Authors of publication | Valeria Amendola; Greta Bergamaschi; Massimo Boiocchi; Luigi Fabbrizzi; Lorenzo Mosca |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 6345 - 6355 |
a | 8.8939 ± 0.0008 Å |
b | 19.0851 ± 0.0017 Å |
c | 44.15 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7494.1 ± 1.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P b n 21 |
Hall space group symbol | P 2c -2ab |
Residual factor for all reflections | 0.1835 |
Residual factor for significantly intense reflections | 0.0754 |
Weighted residual factors for significantly intense reflections | 0.1546 |
Weighted residual factors for all reflections included in the refinement | 0.2128 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4119659.html
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