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Information card for entry 7211115
Preview
| Coordinates | 7211115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | potassium hemibenzoate |
|---|---|
| Formula | C14 H11 K O4 |
| Calculated formula | C14 H11 K O4 |
| Title of publication | A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates |
| Authors of publication | Rees, Gregory J.; Day, Stephen P.; Lari, Alberth; Howes, Andrew P.; Iuga, Dinu; Pitak, Mateusz B.; Coles, Simon J.; Threlfall, Terry L.; Light, Mark E.; Smith, Mark E.; Quigley, David; Wallis, John D.; Hanna, John V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 43 |
| Pages of publication | 8823 |
| a | 29.586 ± 0.002 Å |
| b | 3.7964 ± 0.0003 Å |
| c | 11.1214 ± 0.0008 Å |
| α | 90° |
| β | 97.096 ± 0.009° |
| γ | 90° |
| Cell volume | 1239.59 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180442 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/11. |
7211115.cif |
| 90209 | 2013-11-17 | cif/ Adding structures of 7211113, 7211114, 7211115, 7211116, 7211117, 7211118, 7211119 via cif-deposit CGI script. |
7211115.cif |
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Users of the data should acknowledge the original authors of the
structural data.