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Information card for entry 1508543
Preview
Coordinates | 1508543.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | HOArpyCH3 |
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Chemical name | HOArpyCH3 |
Formula | C20 H27 N O |
Calculated formula | C20 H27 N O |
Title of publication | Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. |
Authors of publication | Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. |
Journal of publication | The journal of physical chemistry. A |
Year of publication | 2012 |
Journal volume | 116 |
Journal issue | 50 |
Pages of publication | 12249 - 12259 |
a | 9.625 ± 0.0003 Å |
b | 26.794 ± 0.0004 Å |
c | 6.906 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1781 ± 0.4 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 4 |
Space group number | 57 |
Hermann-Mauguin space group symbol | P b c m |
Hall space group symbol | -P 2c 2b |
Residual factor for all reflections | 0.1252 |
Residual factor for significantly intense reflections | 0.0607 |
Weighted residual factors for significantly intense reflections | 0.13 |
Weighted residual factors for all reflections included in the refinement | 0.152 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508543.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508543.cif |
72046 | 2013-01-21 | cif/ Adding structures of 1508540, 1508541, 1508542, 1508543, 1508544, 1508545 via cif-deposit CGI script. |
1508543.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.