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Information card for entry 2240464
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| Coordinates | 2240464.cif |
|---|---|
| Structure factors | 2240464.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | tetraaquabis(1,3-dimethyl-2,6-dioxo-3,7-dihydro-1<i>H</i>-purin-9-ido)magnesium(II) |
|---|---|
| Formula | C14 H22 Mg N8 O8 |
| Calculated formula | C14 H22 Mg N8 O8 |
| SMILES | CN1C(=O)N(C)c2c(C1=O)n(cn2)[Mg]([OH2])([OH2])([OH2])([OH2])n1c2c(nc1)N(C)C(=O)N(C)C2=O |
| Title of publication | Crystal structure of tetraaquabis(1,3-dimethyl-2,6-dioxo-3,7-dihydro-1<i>H</i>-purin-9-ido)magnesium |
| Authors of publication | Shi, Yabin; Lou, Benyong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | 321 - 323 |
| a | 7.694 ± 0.004 Å |
| b | 13.399 ± 0.007 Å |
| c | 9.739 ± 0.005 Å |
| α | 90° |
| β | 105.169 ± 0.009° |
| γ | 90° |
| Cell volume | 969 ± 0.9 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240464.cif 2240464.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240464.cif 2240464.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240464.cif 2240464.hkl |
| 132568 | 2015-02-28 | cif/ hkl/ Adding structures of 2240464 via cif-deposit CGI script. |
2240464.cif 2240464.hkl |
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