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Information card for entry 7052813
Preview
| Coordinates | 7052813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C71 H99 I2 N4 O4 P4 Rh2 |
|---|---|
| Calculated formula | C71 H99 I2 N4 O4 P4 Rh2 |
| Title of publication | The quest for stable σ-methane complexes: computational and experimental studies |
| Authors of publication | Walter, Marc D.; White, Peter S.; Schauer, Cynthia K.; Brookhart, Maurice |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 12 |
| Pages of publication | 2884 |
| a | 11.1948 ± 0.0004 Å |
| b | 12.7179 ± 0.0005 Å |
| c | 14.3447 ± 0.0009 Å |
| α | 100.145 ± 0.002° |
| β | 102.482 ± 0.002° |
| γ | 110.403 ± 0.001° |
| Cell volume | 1796.98 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.028 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052813.cif |
| 180082 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052813.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052813.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052813.cif |
| 31369 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7052811, 7052812, 7052813, 7052814, 7052815 via cif-deposit CGI script. |
7052813.cif |
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Users of the data should acknowledge the original authors of the
structural data.