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Information card for entry 7242017
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7242017.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H28 N4 O6 |
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Calculated formula | C26 H28 N4 O6 |
SMILES | O=C([O-])c1ccc(Oc2ccc(cc2)C(=O)[O-])cc1.[nH+]1ccc(cc1N)C.[nH+]1ccc(cc1N)C.O |
Title of publication | Supramolecular assemblies involving salt bridges: DFT and X-ray evidence of bipolarity |
Authors of publication | Tripathi, Suparna; Islam, Samiul; Seth, Saikat Kumar; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
Journal volume | 22 |
Journal issue | 47 |
Pages of publication | 8171 - 8181 |
a | 6.855 ± 0.004 Å |
b | 7.642 ± 0.003 Å |
c | 24.281 ± 0.004 Å |
α | 90.019 ± 0.003° |
β | 92.555 ± 0.002° |
γ | 107.022 ± 0.004° |
Cell volume | 1214.9 ± 0.9 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0388 |
Residual factor for significantly intense reflections | 0.0339 |
Weighted residual factors for significantly intense reflections | 0.091 |
Weighted residual factors for all reflections included in the refinement | 0.0947 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
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/7242017.html
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Users of the data should acknowledge the original authors of the
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