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Information card for entry 7205416
Preview
Coordinates | 7205416.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H34 Cl N O7 |
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Calculated formula | C27 H34 Cl N O7 |
SMILES | C(COc1ccc(cc1)C)[NH+](CCOc1ccc(cc1)C)CCOc1ccc(cc1)C.[O-]Cl(=O)(=O)=O |
Title of publication | Anion specificity induced conformational changes in cresol-based tripodal podands controlled by weak interactions: structural and Hirshfeld surface analysis |
Authors of publication | Dey, Sandeep Kumar; Pramanik, Avijit; Das, Gopal |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 5 |
Pages of publication | 1664 |
a | 12.5863 ± 0.0001 Å |
b | 12.5863 ± 0.0001 Å |
c | 28.7108 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 3938.87 ± 0.08 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 161 |
Hermann-Mauguin space group symbol | R 3 c :H |
Hall space group symbol | R 3 -2"c |
Residual factor for all reflections | 0.0449 |
Residual factor for significantly intense reflections | 0.0326 |
Weighted residual factors for significantly intense reflections | 0.0848 |
Weighted residual factors for all reflections included in the refinement | 0.0906 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
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/7205416.html
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Users of the data should acknowledge the original authors of the
structural data.