Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505763
Preview
| Coordinates | 4505763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5,15-diphenyl-2,8,12,18-tetraethyl-3,7,13,17-tetramethylporphyrin, alpha form |
|---|---|
| Formula | C44 H46 N4 |
| Calculated formula | C44 H46 N4 |
| Title of publication | Molecular Conformation and Intermolecular Interactions in the Crystal Structures of Free-Base 5,15-Diarylporphyrins |
| Authors of publication | Bond, Andrew D.; Feeder, Neil; Redman, James E.; Teat, Simon J.; Sanders, Jeremy K. M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | 27 |
| a | 8.6155 ± 0.0005 Å |
| b | 15.7605 ± 0.001 Å |
| c | 13.1152 ± 0.0009 Å |
| α | 90° |
| β | 104.238 ± 0.002° |
| γ | 90° |
| Cell volume | 1726.14 ± 0.19 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | I 1 2/m 1 |
| Hall space group symbol | -I 2y |
| Residual factor for all reflections | 0.0674 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1388 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.6904 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179593 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57. |
4505763.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505763.cif |
| 53911 | 2012-04-20 | cif/ Adding structures of 4505761, 4505762, 4505763, 4505764, 4505765, 4505766, 4505767, 4505768, 4505769 via cif-deposit CGI script. |
4505763.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.