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Information card for entry 2231060
Preview
Coordinates | 2231060.cif |
---|---|
Structure factors | 2231060.hkl |
Original IUCr paper | HTML |
Chemical name | <i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]nickel(II) bis(tetrafluoridoborate) |
---|---|
Formula | C24 H20 B2 F8 N8 Ni O2 S2 |
Calculated formula | C24 H20 B2 F8 N8 Ni O2 S2 |
SMILES | [B](F)(F)(F)[F-].c12c3cccc[n]3[Ni]3([n]2nc(s1)c1ccccn1)([n]1c(c2[n]3nc(c3ccccn3)s2)cccc1)([OH2])[OH2].[B](F)(F)(F)[F-] |
Title of publication | <i>trans</i>-Diaquabis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole]nickel(II) bis(tetrafluoridoborate) |
Authors of publication | Bentiss, Fouad; Capet, Frédéric; Lagrenée, Michel; Saadi, Mohamed; El Ammari, Lahcen |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 8 |
Pages of publication | m1052 - m1053 |
a | 10.8164 ± 0.0015 Å |
b | 11.0126 ± 0.0013 Å |
c | 13.2333 ± 0.0016 Å |
α | 90° |
β | 101.455 ± 0.006° |
γ | 90° |
Cell volume | 1544.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
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 | 0.0351 |
Residual factor for significantly intense reflections | 0.0293 |
Weighted residual factors for significantly intense reflections | 0.07 |
Weighted residual factors for all reflections included in the refinement | 0.0732 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2231060.html
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