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Information card for entry 2018651
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Coordinates | 2018651.cif |
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Original IUCr paper | HTML |
Chemical name | tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate‒benzene-1,2,4,5-tetracarboxylic acid‒water (1/1/2) |
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Formula | C50 H38 Fe N6 O18 |
Calculated formula | C50 H38 Fe N6 O18 |
SMILES | [Fe]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.O=C(O)c1c(C(=O)[O-])cc(C(=O)O)c(C(=O)[O-])c1.OC(=O)c1c(C(=O)O)cc(C(=O)O)c(C(=O)O)c1.O.O |
Title of publication | Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate and tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate‒benzene-1,2,4,5-tetracarboxylic acid‒water (1/1/2) |
Authors of publication | Zhong, Kai-Long |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 9 |
Pages of publication | m259 - m264 |
a | 13.767 ± 0.003 Å |
b | 13.911 ± 0.003 Å |
c | 24.202 ± 0.005 Å |
α | 90° |
β | 102.68 ± 0.03° |
γ | 90° |
Cell volume | 4521.9 ± 1.8 Å3 |
Cell temperature | 223.15 K |
Ambient diffraction temperature | 223.15 K |
Number of distinct elements | 5 |
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 | 0.1213 |
Residual factor for significantly intense reflections | 0.0932 |
Weighted residual factors for significantly intense reflections | 0.1478 |
Weighted residual factors for all reflections included in the refinement | 0.1598 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.226 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2018651.html
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