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Information card for entry 4029380
Preview
Coordinates | 4029380.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H36 Cl8 N4 O4 S2 |
---|---|
Calculated formula | C42 H36 Cl8 N4 O4 S2 |
SMILES | Cl[C@]12C(OC)(OC)[C@](Cl)(c3nc4cc(c5sccc5)ccc4nc13)[C@@H]1C[C@@H]3[C@]4(Cl)c5nc6ccc(c7sccc7)cc6nc5[C@@](Cl)(C4(OC)OC)[C@@H]3C[C@H]21.C(Cl)Cl.C(Cl)Cl.Cl[C@@]12C(OC)(OC)[C@@](Cl)(c3nc4cc(c5sccc5)ccc4nc13)[C@H]1C[C@H]3[C@@]4(Cl)c5nc6ccc(c7sccc7)cc6nc5[C@](Cl)(C4(OC)OC)[C@H]3C[C@@H]21.C(Cl)Cl.C(Cl)Cl |
Title of publication | C-Shaped Diastereomers Containing Cofacial Thiophene-Substituted Quinoxaline Rings: Synthesis, Photophysical Properties, and X-ray Crystallography. |
Authors of publication | DeBlase, Catherine R.; Finke, Ryan T.; Porras, Jonathan A.; Tanski, Joseph M.; Nadeau, Jocelyn M. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 10 |
Pages of publication | 4312 - 4321 |
a | 10.5303 ± 0.0008 Å |
b | 11.5381 ± 0.0009 Å |
c | 18.5812 ± 0.0015 Å |
α | 86.903 ± 0.001° |
β | 74.816 ± 0.001° |
γ | 77.042 ± 0.001° |
Cell volume | 2123.3 ± 0.3 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0964 |
Residual factor for significantly intense reflections | 0.0648 |
Weighted residual factors for significantly intense reflections | 0.181 |
Weighted residual factors for all reflections included in the refinement | 0.1978 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029380.html
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structural data.