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Information card for entry 7001868
Preview
Coordinates | 7001868.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H58 B F12 N5 O7 Si |
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Calculated formula | C33 H57 B F12 N5 O7 Si |
SMILES | [Si](F)(F)(F)(F)([F-])[F-].[F-].O1CC[NH+]2CCOc3c(C[NH2+]CCN(CC[NH2+]Cc4c(OCC2)cccc4)CC[NH2+]Cc2ccccc12)cccc3.[B](F)(F)(F)[F-].O.O.O.O.[F-] |
Title of publication | Halide binding in laterally non-symmetric aza-oxa cryptands through N/O/C‒H⋯halide interactions with characterization of small water clusters |
Authors of publication | Das, Madhab C.; Ghosh, Sujit K.; Bharadwaj, Parimal K. |
Journal of publication | Dalton Transactions |
Year of publication | 2009 |
Journal issue | 33 |
Pages of publication | 6496 - 6506 |
a | 20.736 ± 0.005 Å |
b | 18.211 ± 0.004 Å |
c | 22.065 ± 0.006 Å |
α | 90° |
β | 94.742 ± 0.004° |
γ | 90° |
Cell volume | 8304 ± 4 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 7 |
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 | 0.1004 |
Residual factor for significantly intense reflections | 0.0703 |
Weighted residual factors for significantly intense reflections | 0.1689 |
Weighted residual factors for all reflections included in the refinement | 0.209 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71069 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/7001868.html
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Users of the data should acknowledge the original authors of the
structural data.