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Information card for entry 7052287
Preview
Coordinates | 7052287.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H18 B2 N2 Ni O10 S4 |
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Calculated formula | C14 H18 B2 N2 Ni O10 S4 |
SMILES | [Ni]12(SC(=O)C(=O)S2)SC(=O)C(=O)S1.[nH+]1ccc(cc1)B(O)O.[nH+]1ccc(cc1)B(O)O.O.O |
Title of publication | Pyridinium boronic acid salts in crystal synthesis |
Authors of publication | Kara, Hulya; Adams, Christopher J.; Orpen, A. Guy; Podesta, Thomas J. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2006 |
Journal volume | 30 |
Journal issue | 10 |
Pages of publication | 1461 |
a | 7.2518 ± 0.0008 Å |
b | 7.4685 ± 0.0009 Å |
c | 20.571 ± 0.002 Å |
α | 94.368 ± 0.002° |
β | 94.193 ± 0.002° |
γ | 92.638 ± 0.002° |
Cell volume | 1106.4 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0357 |
Residual factor for significantly intense reflections | 0.0266 |
Weighted residual factors for significantly intense reflections | 0.0702 |
Weighted residual factors for all reflections included in the refinement | 0.0747 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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