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Information card for entry 1502769
Preview
| Coordinates | 1502769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H34 Mg N4 O14 |
|---|---|
| Calculated formula | C18 H34 Mg N4 O14 |
| SMILES | [Mg]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].O.O.O.O.[nH+]1ccc(cc1N)C.[nH+]1c(N)cc(cc1)C |
| Title of publication | Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions. |
| Authors of publication | Das, Amrita; Choudhury, Somnath Ray; Dey, Biswajit; Yalamanchili, Sampath Kumar; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata; Estarellas, Carolina; Frontera, Antonio |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 15 |
| Pages of publication | 4998 - 5009 |
| a | 7.534 ± 0.003 Å |
| b | 9.052 ± 0.004 Å |
| c | 10.428 ± 0.004 Å |
| α | 93.37 ± 0.008° |
| β | 93.118 ± 0.008° |
| γ | 112.237 ± 0.007° |
| Cell volume | 654.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1502769.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502769.cif |
| 36715 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502769 via cif-deposit CGI script. |
1502769.cif |
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Users of the data should acknowledge the original authors of the
structural data.