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Information card for entry 4123241
Preview
| Coordinates | 4123241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [Rh(dippe)NBD][BArF4] |
|---|---|
| Formula | C53 H52 B F24 P2 Rh |
| Calculated formula | C53 H52 B F24 P2 Rh |
| SMILES | FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[CH]12=[CH]3C4[CH]5=[CH](C1C4)[Rh]1235[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C |
| Title of publication | Solid-State Synthesis and Characterization of σ-Alkane Complexes, [Rh(L2)(η(2),η(2)-C7H12)][BAr(F)4] (L2 = Bidentate Chelating Phosphine). |
| Authors of publication | Pike, Sebastian D.; Chadwick, F. Mark; Rees, Nicholas H.; Scott, Mark P.; Weller, Andrew S.; Krämer, Tobias; Macgregor, Stuart A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 820 - 833 |
| a | 36.6257 ± 0.0004 Å |
| b | 12.8599 ± 0.0001 Å |
| c | 24.181 ± 0.0003 Å |
| α | 90° |
| β | 100.088 ± 0.0005° |
| γ | 90° |
| Cell volume | 11213.2 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections | 0.1099 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9358 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123241.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4123241.cif |
| 130634 | 2015-02-04 | cif/ Updating files of 4123238, 4123239, 4123240, 4123241, 4123242, 4123243, 4123244, 4123245, 4123246 Original log message: Adding full bibliography for 4123238--4123246.cif. |
4123241.cif |
| 129825 | 2015-01-17 | cif/ Adding structures of 4123238, 4123239, 4123240, 4123241, 4123242, 4123243, 4123244, 4123245, 4123246 via cif-deposit CGI script. |
4123241.cif |
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Users of the data should acknowledge the original authors of the
structural data.