Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4103587
Preview
| Coordinates | 4103587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57 H52 Fe N2 |
|---|---|
| Calculated formula | C57 H52 Fe N2 |
| SMILES | [Fe]12345678([c]9%10N%11C(C=C[c]4%10[cH]3[cH]2[cH]19)=N[C@H](C%11)c1ccccc1)[c]1([c]8([c]7([c]6([c]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(C)CCCC |
| Title of publication | A Highly Selective Ferrocene-Based Planar Chiral PIP (Fc-PIP) Acyl Transfer Catalyst for the Kinetic Resolution of Alcohols |
| Authors of publication | Bin Hu; Meng Meng; Zheng Wang; Wenting Du; John S. Fossey; Xinquan Hu; Wei-Ping Deng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17041 - 17044 |
| a | 9.6642 ± 0.0007 Å |
| b | 16.121 ± 0.0011 Å |
| c | 29.301 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4565 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.153 |
| Weighted residual factors for all reflections included in the refinement | 0.1629 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178781 (current) | 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 4/10/35. |
4103587.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103587.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103587.cif |
| 26577 | 2011-09-22 | ../uploads/cif-deposit/cod/cif Adding structures of 4103587 via cif-deposit CGI script. |
4103587.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.