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Information card for entry 2238582
Preview
Coordinates | 2238582.cif |
---|---|
Structure factors | 2238582.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) 2,5-dicarboxybenzene-1,4-dicarboxylate‒2,9-dimethyl-1,10-phenanthroline‒benzene-1,2,4,5-tetracarboxylic acid (1/2/1) |
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Formula | C76 H60 N8 O16 |
Calculated formula | C76 H60 N8 O16 |
SMILES | c1(c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O)C(=O)[O-].[nH+]1c(C)ccc2c1c1nc(ccc1cc2)C.n1c(C)ccc2c1c1nc(ccc1cc2)C.O=C(c1c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O)O.[nH+]1c(C)ccc2c1c1nc(ccc1cc2)C.n1c(C)ccc2c1c1nc(ccc1cc2)C |
Title of publication | Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) 2,5-dicarboxybenzene-1,4-dicarboxylate‒2,9-dimethyl-1,10-phenanthroline‒benzene-1,2,4,5-tetracarboxylic acid (1/2/1) |
Authors of publication | Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 9 |
Pages of publication | o1445 - o1446 |
a | 11.798 ± 0.004 Å |
b | 13.893 ± 0.004 Å |
c | 19.163 ± 0.006 Å |
α | 90° |
β | 92.216 ± 0.005° |
γ | 90° |
Cell volume | 3138.7 ± 1.7 Å3 |
Cell temperature | 98 ± 2 K |
Ambient diffraction temperature | 98 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0755 |
Residual factor for significantly intense reflections | 0.0617 |
Weighted residual factors for significantly intense reflections | 0.1392 |
Weighted residual factors for all reflections included in the refinement | 0.1476 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
Diffraction radiation wavelength | 0.71069 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/2238582.html
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