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Information card for entry 4512820
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| Coordinates | 4512820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4,4'-bipyridinium benzene-1,2,4,5-tetracarboxylate |
|---|---|
| Formula | C17 H14 N2 O6 S |
| Calculated formula | C17 H14 N2 O6 S |
| SMILES | S(=O)(=O)([O-])c1ccc(O)c(C(=O)O)c1.n1ccc(c2cc[nH+]cc2)cc1 |
| Title of publication | Proton Transfer, Hydrogen Bonding, and Disorder: Nitrogen Near-Edge X-ray Absorption Fine Structure and X-ray Photoelectron Spectroscopy of Bipyridine‒Acid Salts and Co-crystals |
| Authors of publication | Stevens, Joanna S.; Newton, Lauren K.; Jaye, Cherno; Muryn, Christopher A.; Fischer, Daniel A.; Schroeder, Sven L. M. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 1776 |
| a | 10.0412 ± 0.0005 Å |
| b | 14.4358 ± 0.0007 Å |
| c | 11.1698 ± 0.0006 Å |
| α | 90° |
| β | 105.144 ± 0.005° |
| γ | 90° |
| Cell volume | 1562.87 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179676 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28. |
4512820.cif |
| 134733 | 2015-04-04 | cif/ Updating files of 4512820, 4512821 Original log message: Adding full bibliography for 4512820--4512821.cif. |
4512820.cif |
| 133012 | 2015-03-05 | cif/ Adding structures of 4512820, 4512821 via cif-deposit CGI script. |
4512820.cif |
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