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Information card for entry 1503816
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1503816.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46.75 H46.5 N2 O3.25 |
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Calculated formula | C46.75 H46.62 N2 O3.25 |
SMILES | O=C(NC1CC([N](=O)C(C)(C)C1)(C)C)c1ccc(C(=C2c3ccccc3c3ccccc23)C2c3ccccc3c3ccccc23)cc1.O=C(C)C.O=C(C)C |
Title of publication | Synthesis of a BDPA-TEMPO biradical. |
Authors of publication | Dane, Eric L.; Maly, Thorsten; Debelouchina, Galia T.; Griffin, Robert G.; Swager, Timothy M. |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 9 |
Pages of publication | 1871 - 1874 |
a | 33.5318 ± 0.0007 Å |
b | 19.5054 ± 0.0004 Å |
c | 11.6487 ± 0.0003 Å |
α | 90° |
β | 95.141 ± 0.001° |
γ | 90° |
Cell volume | 7588.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0403 |
Residual factor for significantly intense reflections | 0.0365 |
Weighted residual factors for significantly intense reflections | 0.0879 |
Weighted residual factors for all reflections included in the refinement | 0.0908 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1503816.html
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Users of the data should acknowledge the original authors of the
structural data.