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Information card for entry 7226668
Preview
Coordinates | 7226668.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H16 N O2 |
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Calculated formula | C9 H16 N O2 |
SMILES | O=[N]1C(CC(=O)CC1(C)C)(C)C |
Title of publication | Invariom approach to electron density studies of open-shell compounds: the case of an organic nitroxide radical |
Authors of publication | Nelyubina, Yu. V.; Ananyev, I. V.; Novikov, V. V.; Lyssenko, K. A. |
Journal of publication | RSC Adv. |
Year of publication | 2016 |
Journal volume | 6 |
Journal issue | 94 |
Pages of publication | 91694 |
a | 7.8102 ± 0.0002 Å |
b | 11.8025 ± 0.0003 Å |
c | 10.2102 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 941.18 ± 0.04 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0402 |
Residual factor for significantly intense reflections | 0.0303 |
Weighted residual factors for significantly intense reflections | 0.0735 |
Weighted residual factors for all reflections included in the refinement | 0.0809 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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186819 (current) | 2016-09-28 | cif/ Adding structures of 7226668 via cif-deposit CGI script. |
7226668.cif |
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Users of the data should acknowledge the original authors of the
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