Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502531
Preview
| Coordinates | 1502531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H86 Cl18 N8 O4 S |
|---|---|
| Calculated formula | C84 H84 Cl12 N8 O4 S |
| SMILES | S(=O)(=O)([O-])[O-].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[nH]1c2c(c3c1c1[nH]c(c(c1c1c3cccc1)C(C)C)c1[nH]c3c(c1C(C)C)c1ccccc1c1c3[nH]c(c1C(C)C)c1[nH]c3c(c1C(C)C)c1ccccc1c1c3[nH]c(c1C(C)C)c1[nH]c3c(c1C(C)C)c1ccccc1c1c3[nH]c2c1C(C)C)C(C)C |
| Title of publication | π-Extension in expanded porphyrins: cyclo[4]naphthobipyrrole. |
| Authors of publication | Roznyatovskiy, Vladimir V.; Lim, Jong Min; Lynch, Vincent M.; Lee, Byung Sun; Kim, Dongho; Sessler, Jonathan L. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 20 |
| Pages of publication | 5620 - 5623 |
| a | 9.1654 ± 0.0014 Å |
| b | 24.62 ± 0.002 Å |
| c | 39.168 ± 0.003 Å |
| α | 90° |
| β | 93.635 ± 0.006° |
| γ | 90° |
| Cell volume | 8820.6 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1106 |
| Residual factor for significantly intense reflections | 0.0916 |
| Weighted residual factors for significantly intense reflections | 0.2427 |
| Weighted residual factors for all reflections included in the refinement | 0.2522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.588 |
| Diffraction radiation wavelength | 0.71075 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. |
1502531.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502531.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502531.cif |
| 35824 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502531 via cif-deposit CGI script. |
1502531.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.