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Information card for entry 2236305
Preview
| Coordinates | 2236305.cif |
|---|---|
| Structure factors | 2236305.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(triphenylphosphane- κ<i>P</i>)copper(I)] nonadecaoxidohexamolybdate(VI) |
|---|---|
| Formula | C96 H76 Cu2 Mo6 N4 O19 P4 |
| Calculated formula | C96 H76 Cu2 Mo6 N4 O19 P4 |
| SMILES | c1ccc2c3[n]1[Cu]([n]1c3c(cc2)ccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1[Mo]234(=O)O[Mo]567(O[Mo]891(O[Mo]1%10(O2)([O]2358[Mo](O[Mo]2(O4)(O6)(O%10)=O)(=O)(O1)(O7)O9)=O)=O)=O.c1ccc2c3[n]1[Cu]([n]1c3c(cc2)ccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(triphenylphosphane-κ<i>P</i>)copper(I)] nonadecaoxidohexamolybdate(VI) |
| Authors of publication | Gschwind, Fabienne; Jansen, Martin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1206 - m1207 |
| a | 11.287 ± 0.002 Å |
| b | 13.572 ± 0.003 Å |
| c | 16.307 ± 0.003 Å |
| α | 109.03 ± 0.03° |
| β | 102.98 ± 0.03° |
| γ | 93.93 ± 0.03° |
| Cell volume | 2273.7 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0594 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.856 |
| 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. |
2236305.cif 2236305.hkl |
| 181285 | 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 2/23/63. |
2236305.cif 2236305.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. |
2236305.cif 2236305.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236305.cif 2236305.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. | 2236305.cif 2236305.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. |
2236305.cif 2236305.hkl |
| 69874 | 2012-12-21 | cif/ Adding structures of 2236305 via cif-deposit CGI script. |
2236305.cif |
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