Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519852
Preview
| Coordinates | 1519852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,3',6,6'-Tetra-tert-butyl-1,1',9,9'-bicarbazole |
|---|---|
| Formula | C40 H46 N2 |
| Calculated formula | C40 H46 N2 |
| SMILES | N12N3c4c(c5c1c(cc(c5)C(C)(C)C)c1cc(ccc21)C(C)(C)C)cc(cc4c1cc(ccc31)C(C)(C)C)C(C)(C)C |
| Title of publication | Acid/base-regulated reversible electron transfer disproportionation of N‒N linked bicarbazole and biacridine derivatives |
| Authors of publication | Pandit, Palash; Yamamoto, Koji; Nakamura, Toshikazu; Nishimura, Katsuyuki; Kurashige, Yuki; Yanai, Takeshi; Nakamura, Go; Masaoka, Shigeyuki; Furukawa, Ko; Yakiyama, Yumi; Kawano, Masaki; Higashibayashi, Shuhei |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 4160 |
| a | 10.701 ± 0.0002 Å |
| b | 27.6694 ± 0.0005 Å |
| c | 11.1215 ± 0.0003 Å |
| α | 90° |
| β | 98.764 ± 0.001° |
| γ | 90° |
| Cell volume | 3254.52 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519852.cif |
| 143350 | 2015-07-10 | cif/ Updating files of 1519852, 1519853, 1519854, 1519855 Original log message: Adding full bibliography for 1519852--1519855.cif. |
1519852.cif |
| 137177 | 2015-05-22 | cif/ Adding structures of 1519852, 1519853, 1519854, 1519855 via cif-deposit CGI script. |
1519852.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.