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Information card for entry 7212321
Preview
Coordinates | 7212321.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H57 Cl4 N5 O23 |
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Calculated formula | C33 H57 Cl4 N5 O23 |
SMILES | Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O1c2cc(ccc2)C[NH2+]CCN2CC[NH2+]Cc3cc(OCC[NH+](CCOc4cc(C[NH2+]CC2)ccc4)CC1)ccc3.O.O.O.O |
Title of publication | Binding of various anions in laterally non-symmetric aza-oxa cryptands through H-bonds: characterization of water clusters of different nuclearity |
Authors of publication | Das, Madhab C.; Ghosh, Sujit K.; Sen, Susan; Bharadwaj, Parimal K. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 10 |
Pages of publication | 2967 |
a | 13.327 ± 0.005 Å |
b | 12.267 ± 0.003 Å |
c | 28.121 ± 0.006 Å |
α | 90° |
β | 103.374 ± 0.006° |
γ | 90° |
Cell volume | 4473 ± 2 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 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 | 0.0958 |
Residual factor for significantly intense reflections | 0.0607 |
Weighted residual factors for significantly intense reflections | 0.1585 |
Weighted residual factors for all reflections included in the refinement | 0.1972 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71069 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/7212321.html
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Users of the data should acknowledge the original authors of the
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