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Information card for entry 1549113
Preview
Coordinates | 1549113.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H30 F4 I2 Ni P2 |
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Calculated formula | C18 H30 F4 I2 Ni P2 |
SMILES | Ic1c(F)c(F)c([Ni](I)([P](CC)(CC)CC)[P](CC)(CC)CC)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 | 9.9032 ± 0.0003 Å |
b | 16.1922 ± 0.0006 Å |
c | 15.2884 ± 0.0007 Å |
α | 90° |
β | 93.913 ± 0.004° |
γ | 90° |
Cell volume | 2445.85 ± 0.16 Å3 |
Cell temperature | 110.1 ± 0.2 K |
Ambient diffraction temperature | 110.1 ± 0.2 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 | 0.0816 |
Residual factor for significantly intense reflections | 0.0578 |
Weighted residual factors for significantly intense reflections | 0.1011 |
Weighted residual factors for all reflections included in the refinement | 0.1088 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.22 |
Diffraction radiation wavelength | 0.7107 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/1549113.html
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Users of the data should acknowledge the original authors of the
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