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Information card for entry 4507451
Preview
Coordinates | 4507451.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 Br2 F10 N2 S2 |
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Calculated formula | C18 Br2 F10 N2 S2 |
SMILES | c1(c(c(F)c(c(c1F)F)c1c(Br)sc(c2nc(c3c(c(c(c(c3F)F)F)F)F)c(s2)Br)n1)F)F |
Title of publication | Unique Type II Halogen···Halogen Interactions in Pentafluorophenyl-Appended 2,2′-Bithiazoles |
Authors of publication | Siram, Raja Bhaskar Kanth; Karothu, Durga Prasad; Guru Row, Tayur N.; Patil, Satish |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 3 |
Pages of publication | 1045 |
a | 9.943 ± 0.0005 Å |
b | 15.7223 ± 0.0007 Å |
c | 6.2495 ± 0.0003 Å |
α | 90° |
β | 101.142 ± 0.002° |
γ | 90° |
Cell volume | 958.55 ± 0.08 Å3 |
Cell temperature | 110 ± 1 K |
Ambient diffraction temperature | 110 ± 1 K |
Number of distinct elements | 5 |
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 | 0.0217 |
Residual factor for significantly intense reflections | 0.0196 |
Weighted residual factors for significantly intense reflections | 0.0538 |
Weighted residual factors for all reflections included in the refinement | 0.0543 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.475 |
Diffraction radiation probe | x-ray |
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/4507451.html
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Users of the data should acknowledge the original authors of the
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