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Information card for entry 7054739
Preview
| Coordinates | 7054739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N2 O8 V |
|---|---|
| Calculated formula | C12 H13 N2 O8 V |
| SMILES | [V]12([n]3c(C(=O)O1)cccc3C(=O)O2)(=O)=O.[nH+]1ccccc1.O.O |
| Title of publication | Influence of noncovalent interactions on the structures of metal‒organic hybrids based on a [VO2(2,6-pydc)]−tecton with cations of imidazole, pyridine and its derivatives |
| Authors of publication | Koleša-Dobravc, Tanja; Meden, Anton; Perdih, Franc |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 6 |
| Pages of publication | 4265 |
| a | 6.7436 ± 0.0003 Å |
| b | 8.14 ± 0.0003 Å |
| c | 13.7971 ± 0.0005 Å |
| α | 103.904 ± 0.004° |
| β | 97.539 ± 0.003° |
| γ | 95.474 ± 0.004° |
| Cell volume | 722.45 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180101 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47. |
7054739.cif |
| 171496 | 2015-12-14 | cif/ (antanas@echidna.ibt.lt) Removing publication details from _chemical_name_systematic tag values in entries 7012299, 7027386, 7027387, 7054739, 7051081. |
7054739.cif |
| 138779 | 2015-06-07 | cif/ Updating files of 7054735, 7054736, 7054737, 7054738, 7054739, 7054740, 7054741, 7054742, 7054743, 7054744, 7054745 Original log message: Adding full bibliography for 7054735--7054745.cif. |
7054739.cif |
| 134031 | 2015-03-18 | cif/ Adding structures of 7054739, 7054740, 7054741, 7054742, 7054743, 7054744, 7054745 via cif-deposit CGI script. |
7054739.cif |
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Users of the data should acknowledge the original authors of the
structural data.