Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1511867
Preview
| Coordinates | 1511867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H42 O4 |
|---|---|
| Calculated formula | C48 H42 O4 |
| SMILES | c12c3c4c(cc(c3cc(c1cc(cc2c(c4)c1ccc(cc1)OC)C(C)(C)C)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC |
| Title of publication | Blue-emitting butterfly-shaped 1,3,5,9-tetraarylpyrenes: synthesis, crystal structures, and photophysical properties. |
| Authors of publication | Feng, Xing; Hu, Jian-Yong; Iwanaga, Fumitaka; Seto, Nobuyuki; Redshaw, Carl; Elsegood, Mark R. J.; Yamato, Takehiko |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 1318 - 1321 |
| a | 12.642 ± 0.002 Å |
| b | 12.96 ± 0.002 Å |
| c | 13.854 ± 0.002 Å |
| α | 86.048 ± 0.002° |
| β | 67.354 ± 0.002° |
| γ | 60.942 ± 0.002° |
| Cell volume | 1811.4 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1511867.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1511867.cif |
| 176729 | 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. |
1511867.cif |
| 85763 | 2013-05-07 | cif/ Adding structures of 1511866, 1511867, 1511868 via cif-deposit CGI script. |
1511867.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.