Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507270
Preview
| Coordinates | 1507270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C66 H14 F30 N6 |
|---|---|
| Calculated formula | C66 H14 F30 N6 |
| SMILES | Fc1c(C2=c3[nH]c(=C(c4nc(=C(c5nc(=C(c6[nH]c(C(=c7nc(C(=c8[n]c2cc8)c2c(F)c(F)c(F)c(F)c2F)cc7)c2c(F)c(F)c(F)c(F)c2F)cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c(F)c(F)c1F |
| Title of publication | Easy preparation of cobalt corrole and hexaphyrin and isolation of new oligopyrroles in the solvent-free condensation of pyrrole with pentafluorobenzaldehyde. |
| Authors of publication | Simkhovich, Liliya; Goldberg, Israel; Gross, Zeev |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 1241 - 1244 |
| a | 10.6687 ± 0.0002 Å |
| b | 26.9481 ± 0.0007 Å |
| c | 19.4308 ± 0.0004 Å |
| α | 90° |
| β | 90.065 ± 0.0018° |
| γ | 90° |
| Cell volume | 5586.4 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1236 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507270.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. |
1507270.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507270.cif |
| 53781 | 2012-04-20 | cif/ Adding structures of 1507268, 1507269, 1507270, 1507271, 1507272 via cif-deposit CGI script. |
1507270.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.