Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503183
Preview
| Coordinates | 1503183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H34 F6 O2 S2 |
|---|---|
| Calculated formula | C53 H34 F6 O2 S2 |
| SMILES | s1c(c(C2=C(C(F)(F)C(F)(F)C2(F)F)c2c(sc(c2)[C@@]2(Oc3c(C=C2)c2ccccc2cc3)c2ccccc2)C)cc1[C@@]1(Oc2c(C=C1)c1ccccc1cc2)c1ccccc1)C.s1c(c(C2=C(C(F)(F)C(F)(F)C2(F)F)c2c(sc(c2)[C@]2(Oc3c(C=C2)c2ccccc2cc3)c2ccccc2)C)cc1[C@]1(Oc2c(C=C1)c1ccccc1cc2)c1ccccc1)C |
| Title of publication | Bridging the visible: the modulation of the absorption by more than 450 nm. |
| Authors of publication | Delbaere, Stéphanie; Vermeersch, Gaston; Frigoli, Michel; Mehl, Georg H. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 18 |
| Pages of publication | 4090 - 4093 |
| a | 12.4284 ± 0.0017 Å |
| b | 13.7209 ± 0.0019 Å |
| c | 13.789 ± 0.002 Å |
| α | 95.204 ± 0.01° |
| β | 108.784 ± 0.012° |
| γ | 101.21 ± 0.011° |
| Cell volume | 2153.8 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0956 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| 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. |
1503183.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503183.cif |
| 37068 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503183 via cif-deposit CGI script. |
1503183.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.