Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500458
Preview
| Coordinates | 4500458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 Ba N2 O9 |
|---|---|
| Calculated formula | C14 H18 Ba N2 O9 |
| Title of publication | Systematic Data Set for Structure−Property Investigations: Solubility and Solid-State Structure of Alkaline Earth Metal Salts of Benzoates |
| Authors of publication | Arlin, Jean-Baptiste; Florence, Alastair J.; Johnston, Andrea; Kennedy, Alan R.; Miller, Gary J.; Patterson, Kirsty |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 1318 |
| a | 13.02 ± 0.0004 Å |
| b | 4.322 ± 0.0001 Å |
| c | 15.3326 ± 0.0005 Å |
| α | 90° |
| β | 104.74 ± 0.001° |
| γ | 90° |
| Cell volume | 834.41 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0313 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections included in the refinement | 0.0444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179535 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04. |
4500458.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500458.cif |
| 34497 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500435, 4500436, 4500437, 4500438, 4500439, 4500440, 4500441, 4500442, 4500443, 4500444, 4500445, 4500446, 4500447, 4500448, 4500449, 4500450, 4500451, 4500452, 4500453, 4500454, 4500455, 4500456, 4500457, 4500458 via cif-deposit CGI script. |
4500458.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.