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Information card for entry 3500010
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| Coordinates | 3500010.cif |
|---|---|
| Structure factors | 3500010.hkl |
| Formula | C12 H25 Cl4 N8 O8.5 Ru |
|---|---|
| Calculated formula | C12 H25 Cl4 N8 O8.5 Ru |
| SMILES | Cc1[nH]c2n(c(=O)c1)nc[n]2[Ru]([n]1cnn2c1[nH]c(C)cc2=O)(Cl)(Cl)(Cl)Cl.O.O.O.O.O.O.O |
| Title of publication | Ru(IV) complex with 5-methyl-7-oxo(4H)-1,2,4-triazolo-[1,5-a]-pyrimidine |
| Authors of publication | Carlos Sánchez; Juan M. Salas; Miguel Quirós; M. Purificación Sánchez |
| Journal of publication | Personal communication to COD |
| Year of publication | 2012 |
| a | 9.6031 ± 0.0005 Å |
| b | 26.6153 ± 0.0015 Å |
| c | 9.8157 ± 0.0006 Å |
| α | 90° |
| β | 92.812 ± 0.001° |
| γ | 90° |
| Cell volume | 2505.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0966 |
| Residual factor for significantly intense reflections | 0.0929 |
| Weighted residual factors for significantly intense reflections | 0.2232 |
| Weighted residual factors for all reflections included in the refinement | 0.2328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.347 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188514 (current) | 2016-11-16 | cif/3/50/00 Marking attached hydrogen atoms in entries 3500005, 3500010, 3500013, 3500042. |
3500010.cif 3500010.hkl |
| 181860 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 7. |
3500010.cif 3500010.hkl |
| 180707 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 3. |
3500010.cif 3500010.hkl |
| 176723 | 2016-02-18 | cif/3/50/00/ (antanas@echidna.ibt.lt) Restoring *_special_details tags that were accidentally removed for entries 3500010, 3500011, 3500012. |
3500010.cif 3500010.hkl |
| 176668 | 2016-02-18 | cif/3/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in entries 3000010, 3000011, 3000012, 3500008, 3500010, 3500022. |
3500010.cif 3500010.hkl |
| 56608 | 2012-05-14 | smi/4 Adding a set of miscellaneous SMILES. |
3500010.cif 3500010.hkl |
| 56528 | 2012-05-11 | cif/ hkl/ Adding structures of 3500010 via cif-deposit CGI script. |
3500010.cif 3500010.hkl |
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Users of the data should acknowledge the original authors of the
structural data.