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Information card for entry 1549116
Preview
Coordinates | 1549116.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H30 Cl F4 I Ni P2 |
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Calculated formula | C18 H30 Cl F4 I Ni P2 |
SMILES | c1(c(c(c(c(c1F)F)I)F)F)[Ni](Cl)([P](CC)(CC)CC)[P](CC)(CC)CC |
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 | 9.95341 ± 0.00011 Å |
b | 16.0611 ± 0.0002 Å |
c | 15.04577 ± 0.00013 Å |
α | 90° |
β | 97.0034 ± 0.0009° |
γ | 90° |
Cell volume | 2387.31 ± 0.05 Å3 |
Cell temperature | 110.05 ± 0.1 K |
Ambient diffraction temperature | 110.05 ± 0.1 K |
Number of distinct elements | 7 |
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 | 0.0343 |
Residual factor for significantly intense reflections | 0.0254 |
Weighted residual factors for significantly intense reflections | 0.0496 |
Weighted residual factors for all reflections included in the refinement | 0.0537 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71 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/1549116.html
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