Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502137
Preview
| Coordinates | 1502137.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 15b-thiophospha-3,4,12,13-tetrahydroacenaphtho[5,6-ab]cyclopenta[lm]perylene |
|---|---|
| Formula | C30 H19 P S |
| Calculated formula | C30 H19 P S |
| SMILES | P12(=S)c3ccc4CCc5ccc(c3c45)c3c1c(ccc3)c1ccc3CCc4ccc2c1c34 |
| Title of publication | Tandem phospha-Friedel-Crafts reaction toward curved π-conjugated frameworks with a phosphorus ring junction. |
| Authors of publication | Hatakeyama, Takuji; Hashimoto, Sigma; Nakamura, Masaharu |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 2130 - 2133 |
| a | 8.1709 ± 0.0008 Å |
| b | 11.9296 ± 0.0008 Å |
| c | 20.3704 ± 0.0018 Å |
| α | 90.222 ± 0.003° |
| β | 93.98 ± 0.005° |
| γ | 91.528 ± 0.008° |
| Cell volume | 1980.1 ± 0.3 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.1658 |
| Residual factor for significantly intense reflections | 0.0937 |
| Weighted residual factors for significantly intense reflections | 0.201 |
| Weighted residual factors for all reflections included in the refinement | 0.2419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
1502137.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502137.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502137.cif |
| 35455 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502137 via cif-deposit CGI script. |
1502137.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.