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Information card for entry 4500452
Preview
| Coordinates | 4500452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H16 Mg N2 O12 |
|---|---|
| Calculated formula | C14 H16 Mg N2 O12 |
| SMILES | C(=O)(O[Mg]([OH2])(OC(c1ccccc1N(=O)=O)=O)([OH2])([OH2])[OH2])c1ccccc1N(=O)=O |
| 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 | 5.2497 ± 0.0005 Å |
| b | 7.6168 ± 0.0008 Å |
| c | 11.7111 ± 0.0013 Å |
| α | 81.763 ± 0.004° |
| β | 78.428 ± 0.005° |
| γ | 73.836 ± 0.005° |
| Cell volume | 438.72 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 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. |
4500452.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500452.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. |
4500452.cif |
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Users of the data should acknowledge the original authors of the
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