Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502251
Preview
| Coordinates | 1502251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H52 B F4 O10 P2 Rh |
|---|---|
| Calculated formula | C54 H52 B F4 O10 P2 Rh |
| SMILES | [Rh]1234([P](c5c(c6c(OC)cccc6[P]1(c1ccc(C(=O)OC)cc1)c1ccc(cc1)C(=O)OC)c(OC)ccc5)(c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1)[CH]1CC[CH]4=[CH]3CC[CH]2=1.[B](F)(F)(F)[F-] |
| Title of publication | Efficient route to atropisomeric ligands–application to the synthesis of MeOBIPHEP analogues. |
| Authors of publication | Leseurre, Lucie; d'Herouville, Florent Le Boucher; Püntener, Kurt; Scalone, Michelangelo; Genêt, Jean-Pierre; Michelet, Véronique |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3250 - 3253 |
| a | 10.3475 ± 0.0007 Å |
| b | 26.926 ± 0.0015 Å |
| c | 11.5981 ± 0.0006 Å |
| α | 90° |
| β | 107.361 ± 0.006° |
| γ | 90° |
| Cell volume | 3084.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1757 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502251.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502251.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502251.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502251.cif |
| 35558 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502251 via cif-deposit CGI script. |
1502251.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.