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Information card for entry 7053706
Preview
Coordinates | 7053706.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | para-hexanoylcalix(4)arene |
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Formula | C54 H70 O9 |
Calculated formula | C54 H70 O9 |
SMILES | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)C(=O)CCCCC)c5O)C(=O)CCCCC)c4O)C(=O)CCCCC)c3O)C(=O)CCCCC.OCC |
Title of publication | ?-C?O provides access to the cavity in acyl calix[4]arenes: A comparative study of crystal structures |
Authors of publication | Pojarova, Michaela; Ananchenko, Gennady S.; Udachin, Konstantin A.; Perret, Florent; Coleman, Anthony W.; Ripmeester, John A. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2007 |
Journal volume | 31 |
Journal issue | 6 |
Pages of publication | 871 |
a | 12.053 ± 0.003 Å |
b | 12.441 ± 0.003 Å |
c | 16.015 ± 0.003 Å |
α | 91.504 ± 0.003° |
β | 99.841 ± 0.003° |
γ | 95.036 ± 0.003° |
Cell volume | 2354.9 ± 0.9 Å3 |
Cell temperature | 398 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1063 |
Residual factor for significantly intense reflections | 0.0742 |
Weighted residual factors for significantly intense reflections | 0.2076 |
Weighted residual factors for all reflections included in the refinement | 0.226 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.7107 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/7053706.html
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