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Information card for entry 7038568
Preview
Coordinates | 7038568.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H62 Cl K N12 O23 |
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Calculated formula | C56 H62 Cl K N12 O23 |
SMILES | [K]12345678([O]9c%10c([O]7CC[O]5CC[O]3CC[O]1CC9)cc(NC(=O)Nc1ccc(N(=O)=O)cc1)c(c%10)NC(=O)Nc1ccc(N(=O)=O)cc1)[O]1c3c([O]8CC[O]6CC[O]4CC[O]2CC1)cc(NC(=O)Nc1ccc(N(=O)=O)cc1)c(NC(=O)Nc1ccc(N(=O)=O)cc1)c3.O.[Cl-] |
Title of publication | Ion pair complexes and anion binding in the solution of a ditopic receptor. |
Authors of publication | Mäkelä, T; Rissanen, K. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 15 |
Pages of publication | 6481 - 6490 |
a | 10.5214 ± 0.0002 Å |
b | 15.412 ± 0.0004 Å |
c | 21.1832 ± 0.0005 Å |
α | 105.004 ± 0.002° |
β | 97.408 ± 0.002° |
γ | 109.292 ± 0.002° |
Cell volume | 3043.68 ± 0.14 Å3 |
Cell temperature | 123.01 ± 0.1 K |
Ambient diffraction temperature | 123.01 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0583 |
Residual factor for significantly intense reflections | 0.0542 |
Weighted residual factors for significantly intense reflections | 0.1489 |
Weighted residual factors for all reflections included in the refinement | 0.1551 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7038568.html
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Users of the data should acknowledge the original authors of the
structural data.