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Information card for entry 4029950
Preview
Coordinates | 4029950.cif |
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Original paper (by DOI) | HTML |
Formula | C25.5 H19.5 Cl1.5 N O S2 |
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Calculated formula | C25.5 H19.5 Cl1.5 N O S2 |
SMILES | S1/C(C(=O)c2c1cccc2)=C1/Sc2c(C1=Nc1c(cc(cc1C)C)C)cccc2.ClC(Cl)Cl |
Title of publication | Synthesis and photophysics of thioindigo diimines and related compounds. |
Authors of publication | Boice, Geneviève; Patrick, Brian O.; McDonald, Robert; Bohne, Cornelia; Hicks, Robin |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 19 |
Pages of publication | 9196 - 9205 |
a | 17.4801 ± 0.0002 Å |
b | 24.8084 ± 0.0003 Å |
c | 10.8082 ± 0.0002 Å |
α | 90° |
β | 105.87 ± 0.0006° |
γ | 90° |
Cell volume | 4508.36 ± 0.11 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0561 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1552 |
Weighted residual factors for all reflections included in the refinement | 0.159 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4029950.html
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