Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7113551
Preview
| Coordinates | 7113551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H28 N4 |
|---|---|
| Calculated formula | C48 H28 N4 |
| SMILES | n1c2ccc1=C(c1ccc(c3c4c5c6c(n4)c(=c4ccc(=C2c2ccccc2)[nH]4)c2ccccc2c6ccc5c2ccccc32)[nH]1)c1ccccc1 |
| Title of publication | Accelerated Bergman cyclization of porphyrinic-enediynes |
| Authors of publication | Nath, Mahendra; Huffman, John C.; Zaleski, Jeffrey M. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 7 |
| Pages of publication | 858 - 859 |
| a | 9.8696 ± 0.0009 Å |
| b | 12.4991 ± 0.0011 Å |
| c | 14.6985 ± 0.0013 Å |
| α | 67.303 ± 0.002° |
| β | 73.845 ± 0.002° |
| γ | 73.605 ± 0.002° |
| Cell volume | 1575.1 ± 0.2 Å3 |
| Cell temperature | 138 ± 2 K |
| Ambient diffraction temperature | 138 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1326 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.915 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7104050 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
7113551.cif |
| 210836 | 2018-09-11 | cif/7/ Updating bibliography in entries 7104045-7104050, 7113546-7113551. Marking entries 7113546-7113551 as duplicates of entries 7104045-7104050. |
7113551.cif |
| 180249 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35. |
7113551.cif |
| 115124 | 2014-06-02 | cif/ Adding structures of 7113546, 7113547, 7113548, 7113549, 7113550, 7113551 via cif-deposit CGI script. |
7113551.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.