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Information card for entry 7128998
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7128998.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H31 N3 O5 S |
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Calculated formula | C23 H31 N3 O5 S |
SMILES | S(=O)(=O)(NCC/N=C/c1cc(C(C)(C)C)cc(c1O)C(C)(C)C)c1c(N(=O)=O)cccc1 |
Title of publication | Intramolecular H-bond stabilization of a primary hydroxylamine in salen-type metal complexes. |
Authors of publication | Singh, Hardeep; MacKay, Alyson; Sheibany, Nooshin; Chen, Fei; Mosser, Maëlle; Rouet, Pierre-Étienne; Rousseau, Frédéric; Askari, Mohammad S.; Ottenwaelder, Xavier |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2021 |
Journal volume | 57 |
Journal issue | 80 |
Pages of publication | 10403 - 10406 |
a | 19.5284 ± 0.001 Å |
b | 7.3377 ± 0.0004 Å |
c | 34.2044 ± 0.0017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4901.3 ± 0.4 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 5 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0527 |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for significantly intense reflections | 0.1212 |
Weighted residual factors for all reflections included in the refinement | 0.1246 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7128998.html
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Users of the data should acknowledge the original authors of the
structural data.