Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4105226
Preview
| Coordinates | 4105226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H47 B3 Cl2 N2 O7 |
|---|---|
| Calculated formula | C60 H47 B3 Cl2 N2 O7 |
| SMILES | C(Cl)Cl.O1c2c(c3c(O[B]41OB(OB(O4)Oc1ccccc1)Oc1ccccc1)c1c(cc3c3ccccc3)ccc3ccccc13)c(cc1c2c2ccccc2cc1)c1ccccc1.c1(cc[nH+]cc1)N(C)C |
| Title of publication | Evidence for a Boroxinate Based Brønsted Acid Derivative of VAPOL as the Active Catalyst in the Catalytic Asymmetric Aziridination Reaction |
| Authors of publication | Gang Hu; Li Huang; Rui H. Huang; William D. Wulff |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 15615 - 15617 |
| a | 12.865 ± 0.003 Å |
| b | 17.944 ± 0.004 Å |
| c | 21.546 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4973.9 ± 1.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 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. |
4105226.cif |
| 178798 | 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 4/10/52. |
4105226.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4105226.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4105226.cif |
| 30420 | 2011-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4105226 via cif-deposit CGI script. |
4105226.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.