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Information card for entry 2015914
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Coordinates | 2015914.cif |
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Original IUCr paper | HTML |
Chemical name | bis(4,4'-bipyridinium) diaquadioxalatoferrate(II) bis(hydrogen oxalate) |
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Formula | C28 H26 Fe N4 O18 |
Calculated formula | C28 H26 Fe N4 O18 |
SMILES | c1cc(cc[nH+]1)c1cc[nH+]cc1.O=C([O-])C(=O)O.O=C1C(=O)O[Fe]2(OC(=O)C(=O)O2)([OH2])([OH2])O1.c1cc(c2cc[nH+]cc2)cc[nH+]1.[O-]C(=O)C(=O)O |
Title of publication | Hydrogen bonding and π‒π stacking in the three-dimensional supramolecular complex bis(4,4'-bipyridinium) diaquadioxalatoferrate(II) bis(hydrogen oxalate) |
Authors of publication | Xin Yang; Jiang Li; Xin-Hua Zhao; Hai-Wen Wang; Yong-Kui Shan |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 4 |
Pages of publication | m171 - m173 |
a | 7.0927 ± 0.0014 Å |
b | 10.092 ± 0.002 Å |
c | 10.633 ± 0.002 Å |
α | 101.76 ± 0.03° |
β | 96.29 ± 0.03° |
γ | 98.09 ± 0.03° |
Cell volume | 730.2 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0767 |
Residual factor for significantly intense reflections | 0.0527 |
Weighted residual factors for significantly intense reflections | 0.1112 |
Weighted residual factors for all reflections included in the refinement | 0.1228 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 0.71073 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/2015914.html
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