Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501720
Preview
| Coordinates | 1501720.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N,N-di(4-methoxyphenyl)-N-([1,2-a]-[2'-1'-j]dinaphthanthracen-9-yl)amine |
|---|---|
| Formula | C28 H23 N O2 |
| Calculated formula | C28 H23 N O2 |
| SMILES | O(c1ccc(N(c2ccc(OC)cc2)c2c3ccccc3cc3ccccc23)cc1)C |
| Title of publication | Highly twisted triarylamines for photoinduced intramolecular charge transfer. |
| Authors of publication | Chudomel, J. Matthew; Yang, Boqian; Barnes, Michael D.; Achermann, Marc; Mague, Joel T.; Lahti, Paul M. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 30 |
| Pages of publication | 8361 - 8368 |
| a | 11.7245 ± 0.0019 Å |
| b | 11.2382 ± 0.0018 Å |
| c | 32.084 ± 0.005 Å |
| α | 90° |
| β | 100.429 ± 0.002° |
| γ | 90° |
| Cell volume | 4157.6 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
1501720.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501720.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501720.cif |
| 35069 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501720 via cif-deposit CGI script. |
1501720.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.