Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507369
Preview
| Coordinates | 1507369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H87 N4 O4 S2 |
|---|---|
| Calculated formula | C88 H76 N4 O4 S2 |
| Title of publication | Core-modified hexaphyrins; characterization of two- and four-ring inverted 26 pi aromatic macrocycles. |
| Authors of publication | Rath, Harapriya; Anand, V. G.; Sankar, J.; Venkatraman, S.; Chandrashekar, T. K.; Joshi, Bhawani S.; Khetrapal, C. L.; Schilde, Uwe; Senge, Mathias O. |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 19 |
| Pages of publication | 3531 - 3533 |
| a | 18.0948 ± 0.0013 Å |
| b | 12.164 ± 0.0006 Å |
| c | 18.02 ± 0.0014 Å |
| α | 90° |
| β | 90.829 ± 0.006° |
| γ | 90° |
| Cell volume | 3965.9 ± 0.5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.108 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1708 |
| Weighted residual factors for all reflections included in the refinement | 0.1869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1507369.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1507369.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507369.cif |
| 53863 | 2012-04-20 | cif/ Adding structures of 1507369 via cif-deposit CGI script. |
1507369.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.