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Information card for entry 7246254
Preview
Coordinates | 7246254.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 Br4 F10 |
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Calculated formula | C18 Br4 F10 |
SMILES | Brc1c(F)c(F)c(F)c(Br)c1c1c(F)c(F)c(c(F)c1F)c1c(Br)c(F)c(F)c(F)c1Br |
Title of publication | Just at the limit: binding studies with neutral brominated terphenyl-derived halogen bond donors |
Authors of publication | Stoesser, Julian; Engelage, Elric; Belmonte, Debora; Huber, Stefan M. |
Journal of publication | CrystEngComm |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 10 |
Pages of publication | 1501 - 1506 |
a | 7.7805 ± 0.0005 Å |
b | 12.9312 ± 0.0008 Å |
c | 19.6717 ± 0.0014 Å |
α | 90° |
β | 94.599 ± 0.007° |
γ | 90° |
Cell volume | 1972.8 ± 0.2 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0466 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0756 |
Weighted residual factors for all reflections included in the refinement | 0.0822 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
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/7246254.html
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