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Information card for entry 1501676
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Coordinates | 1501676.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy calix[4]arene methanol |
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Formula | C56.75 H87 N2 O8.75 P2 S2 |
Calculated formula | C56.75 H86 N2 O8.75 P2 S2 |
Title of publication | Calixarene and resorcarene based receptors: from structural and thermodynamic studies to the synthesis of a new mercury(II) selective material. |
Authors of publication | de Namor, Angela F Danil; Aparicio-Aragon, Walther; Nwogu, Nwanyinnaya; El Gamouz, Abdelaziz; Piro, Oscar E.; Castellano, Eduardo E. |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2011 |
Journal volume | 115 |
Journal issue | 21 |
Pages of publication | 6922 - 6934 |
a | 16.4633 ± 0.0002 Å |
b | 18.7981 ± 0.0002 Å |
c | 21.8791 ± 0.0003 Å |
α | 94.8166 ± 0.0009° |
β | 93.3602 ± 0.0008° |
γ | 115.825 ± 0.001° |
Cell volume | 6039.05 ± 0.14 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 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 | 0.0674 |
Residual factor for significantly intense reflections | 0.0531 |
Weighted residual factors for significantly intense reflections | 0.1304 |
Weighted residual factors for all reflections included in the refinement | 0.1398 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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