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Information card for entry 2236517
Preview
| Coordinates | 2236517.cif |
|---|---|
| Structure factors | 2236517.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [Hydridotris(pyrazol-1-yl-κ<i>N</i>^2^)borato]bis(methylamino-<i>N</i>k) (triphenylphosphine-κ<i>P</i>)ruthenium(II) chloride dichloromethane solvate monohydrate |
|---|---|
| Formula | C30 H39 B Cl3 N8 O P Ru |
| Calculated formula | C30 H39 B Cl3 N8 O P Ru |
| SMILES | c1ccn2[n]1[Ru]1([n]3cccn3[BH]2n2ccc[n]12)([NH2]C)([NH2]C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[Cl-].O |
| Title of publication | [Hydridotris(pyrazol-1-yl-κ<i>N</i>^2^)borato]bis(methylamino-κ<i>N</i>)(triphenylphosphine-κ<i>P</i>)ruthenium(II) chloride dichloromethane solvate monohydrate |
| Authors of publication | Lin, Yi-Dong; Chang, Chin-Pei; Huang, Quan-Sheng; Lo, Yih-Hsing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | m1346 |
| a | 12.3791 ± 0.0008 Å |
| b | 13.1285 ± 0.0009 Å |
| c | 21.5723 ± 0.0015 Å |
| α | 90° |
| β | 97.405 ± 0.004° |
| γ | 90° |
| Cell volume | 3476.7 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1812 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236517.cif 2236517.hkl |
| 194589 | 2017-03-29 | cif/2/ (antanas@echidna.ibt.lt) Removing the "\" symbol from the _chemical_name_systematic data item value in entries 2217344, 2218240, 2222075, 2234854, 2236517. |
2236517.cif 2236517.hkl |
| 181287 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/65. |
2236517.cif 2236517.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236517.cif 2236517.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236517.cif 2236517.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236517.cif 2236517.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236517.cif 2236517.hkl |
| 70093 | 2012-12-21 | cif/ Adding structures of 2236517 via cif-deposit CGI script. |
2236517.cif |
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Users of the data should acknowledge the original authors of the
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