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Information card for entry 7216971
Preview
Coordinates | 7216971.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C71 H102 N4 O13 |
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Calculated formula | C71 H101 N4 O13 |
SMILES | O(c1c2cc(C(C)(C)C)cc1Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCc3cc(C(=[NH2+])N)ccc3)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C2)Cc1cc(C(=[NH2+])N)ccc1.C(C(=O)[O-])C(=O)[O-].OCC.OCC.OCC.OCC.O |
Title of publication | Solid-state and solution studies of bis-carboxylate binding by bis-amidinium calix[4]arenes† |
Authors of publication | Camiolo, Salvatore; Gale, Philip A.; Ogden, Mark I.; Skelton, Brian W.; White, Allan H. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2001 |
Journal issue | 8 |
Pages of publication | 1294 |
a | 10.569 ± 0.003 Å |
b | 12.071 ± 0.003 Å |
c | 27.334 ± 0.007 Å |
α | 94.522 ± 0.005° |
β | 100.971 ± 0.005° |
γ | 95.754 ± 0.005° |
Cell volume | 3389.1 ± 1.5 Å3 |
Cell temperature | 153 K |
Ambient diffraction temperature | 153 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 | 0.156 |
Residual factor for significantly intense reflections | 0.098 |
Weighted residual factors for all reflections | 0.123 |
Weighted residual factors for all reflections included in the refinement | 0.111 |
Goodness-of-fit parameter for all reflections | 1.311 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.562 |
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/7216971.html
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Users of the data should acknowledge the original authors of the
structural data.