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Information card for entry 1549118
Preview
Coordinates | 1549118.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H30 F5 I Ni P2 |
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Calculated formula | C18 H30 F5 I Ni P2 |
SMILES | Ic1c(F)c(F)c([Ni]([P](CC)(CC)CC)([P](CC)(CC)CC)F)c(F)c1F |
Title of publication | Self-complementary nickel halides enable multifaceted comparisons of intermolecular halogen bonds: fluoride ligands <i>vs.</i> other halides. |
Authors of publication | Thangavadivale, Vargini; Aguiar, Pedro M.; Jasim, Naseralla A.; Pike, Sarah J.; Smith, Dan A.; Whitwood, Adrian C.; Brammer, Lee; Perutz, Robin N. |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 15 |
Pages of publication | 3767 - 3781 |
a | 17.1652 ± 0.0015 Å |
b | 8.5185 ± 0.0013 Å |
c | 16.935 ± 0.002 Å |
α | 90° |
β | 96.803 ± 0.01° |
γ | 90° |
Cell volume | 2458.8 ± 0.5 Å3 |
Cell temperature | 240 ± 0.14 K |
Ambient diffraction temperature | 240 ± 0.14 K |
Number of distinct elements | 6 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0769 |
Residual factor for significantly intense reflections | 0.0559 |
Weighted residual factors for significantly intense reflections | 0.1623 |
Weighted residual factors for all reflections included in the refinement | 0.1825 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1549118.html
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Users of the data should acknowledge the original authors of the
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