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Information card for entry 2230767
Preview
Coordinates | 2230767.cif |
---|---|
Structure factors | 2230767.hkl |
Original IUCr paper | HTML |
Chemical name | Poly[di-μ~2~-aqua-μ~2~-(5-methylpyrazine-2-carboxylato)- (5-methylpyrazine-2-carboxylato)-μ~3~-nitrato-trilithium] |
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Formula | C12 H14 Li3 N5 O9 |
Calculated formula | C12 H14 Li3 N5 O9 |
SMILES | [Li]1234[O]5C(=[O][Li]6[OH2][Li]7(OC(=O)c8[n]7cc(nc8)C)[O](N(=O)=O)[Li]75([O]4C(=[O][Li]([OH2][Li]4(OC(=O)c5[n]4cc(nc5)C)[O]2N(=O)=O)[OH2]3)c2[n]7cc(nc2)C)[OH2]6)c2[n]1cc(nc2)C |
Title of publication | Poly[di-μ~2~-aqua-μ~2~-(5-methylpyrazine-2-carboxylato)-(5-methylpyrazine-2-carboxylato)-μ~3~-nitrato-trilithium] |
Authors of publication | Starosta, Wojciech; Leciejewicz, Janusz |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 7 |
Pages of publication | m1000 - m1001 |
a | 13.0222 ± 0.0001 Å |
b | 7.2288 ± 0.0001 Å |
c | 18.5819 ± 0.0002 Å |
α | 90° |
β | 100.76 ± 0.001° |
γ | 90° |
Cell volume | 1718.45 ± 0.03 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0447 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.1183 |
Weighted residual factors for all reflections included in the refinement | 0.1217 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/2230767.html
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Users of the data should acknowledge the original authors of the
structural data.