Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4000822
Preview
| Coordinates | 4000822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H28 N2 O6 |
|---|---|
| Calculated formula | C40 H28 N2 O6 |
| SMILES | [O-]C1=C(C(C1=c1c(O)cc(cc1O)=[N+](c1ccccc1)c1ccccc1)=O)c1c(O)cc(cc1O)N(c1ccccc1)c1ccccc1 |
| Title of publication | N,N-Diarylanilinosquaraines and Their Application to Organic Photovoltaics |
| Authors of publication | Wang, Siyi; Hall, Lincoln; Diev, Vyacheslav V.; Haiges, Ralf; Wei, Guodan; Xiao, Xin; Djurovich, Peter I.; Forrest, Stephen R.; Thompson, Mark E. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2011 |
| Journal volume | 23 |
| Journal issue | 21 |
| Pages of publication | 4789 |
| a | 11.1895 ± 0.0009 Å |
| b | 11.7874 ± 0.0011 Å |
| c | 11.9792 ± 0.0009 Å |
| α | 96.371 ± 0.008° |
| β | 91.176 ± 0.007° |
| γ | 92.485 ± 0.007° |
| Cell volume | 1568.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1154 |
| Residual factor for significantly intense reflections | 0.0819 |
| Weighted residual factors for significantly intense reflections | 0.224 |
| Weighted residual factors for all reflections included in the refinement | 0.2434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Duplicate of | 4000821 |
| 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 |
4000822.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4000822.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000822.cif |
| 34977 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4000820, 4000821, 4000822 via cif-deposit CGI script. |
4000822.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.