Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121162
Preview
Coordinates | 4121162.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (BDI)ZnFp |
---|---|
Formula | C36 H46 Fe N2 O2 Zn |
Calculated formula | C36 H46 Fe N2 O2 Zn |
SMILES | [Zn]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[Fe]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O] |
Title of publication | Base Metal Catalysts for Photochemical C-H Borylation That Utilize Metal-Metal Cooperativity |
Authors of publication | Thomas J. Mazzacano; Neal P. Mankad |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 17258 - 17261 |
a | 20.923 ± 0.002 Å |
b | 14.1629 ± 0.0014 Å |
c | 22.317 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6613.2 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0378 |
Residual factor for significantly intense reflections | 0.0286 |
Weighted residual factors for significantly intense reflections | 0.0714 |
Weighted residual factors for all reflections included in the refinement | 0.0766 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179013 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11. |
4121162.cif |
107339 | 2014-03-18 | cif/ Adding structures of 4121162 via cif-deposit CGI script. |
4121162.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.