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Information card for entry 4512313
Preview
Coordinates | 4512313.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H10 F6 I N2 P |
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Calculated formula | C10 H10 F6 I N2 P |
SMILES | [P](F)(F)(F)(F)(F)[F-].[I+]([n]1ccccc1)[n]1ccccc1 |
Title of publication | Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues. |
Authors of publication | Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 12 |
Pages of publication | 6294 - 6301 |
a | 13.6291 ± 0.0006 Å |
b | 6.6689 ± 0.0002 Å |
c | 8.3311 ± 0.0004 Å |
α | 90° |
β | 105.743 ± 0.004° |
γ | 90° |
Cell volume | 728.82 ± 0.05 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 12 |
Hermann-Mauguin space group symbol | C 1 2/m 1 |
Hall space group symbol | -C 2y |
Residual factor for all reflections | 0.0636 |
Residual factor for significantly intense reflections | 0.0636 |
Weighted residual factors for all reflections | 0.1454 |
Weighted residual factors for significantly intense reflections | 0.1454 |
Weighted residual factors for all reflections included in the refinement | 0.1454 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0953 |
Diffraction radiation wavelength | 1.5418 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/4512313.html
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Users of the data should acknowledge the original authors of the
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