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Information card for entry 4103190
Preview
| Coordinates | 4103190.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C81 H52 B Cu F20 N2 O P2 |
|---|---|
| Calculated formula | C81 H52 B Cu F20 N2 O P2 |
| SMILES | O1c2c3[P]([Cu]4([P](c5cccc(c15)C(c2ccc3)(C)C)(c1ccccc1)c1ccccc1)[n]1c(ccc2c1c1[n]4c(ccc1cc2)C(C)C)C(C)C)(c1ccccc1)c1ccccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Oxygen Gas Sensing by Luminescence Quenching in Crystals of Cu(xantphos)(phen)+ Complexes |
| Authors of publication | Conor S. Smith; Charles W. Branham; Brian J. Marquardt; Kent R. Mann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 14079 - 14085 |
| a | 11.086 ± 0.0012 Å |
| b | 17.201 ± 0.0018 Å |
| c | 19.803 ± 0.002 Å |
| α | 76.694 ± 0.002° |
| β | 73.782 ± 0.002° |
| γ | 88.21 ± 0.002° |
| Cell volume | 3526.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103190.cif |
| 178777 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31. |
4103190.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103190.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103190.cif |
| 26148 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103190 via cif-deposit CGI script. |
4103190.cif |
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Users of the data should acknowledge the original authors of the
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