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Information card for entry 1501677
Preview
| Coordinates | 1501677.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 dichloromethane |
|---|---|
| Formula | C57 H86 Cl2 N2 O8 P2 S2 |
| Calculated formula | C57 H86 Cl2 N2 O8 P2 S2 |
| SMILES | Oc1c2cc(cc1Cc1c(OCCNP(=S)(OCC)OCC)c(Cc3c(O)c(Cc4c(OCCNP(=S)(OCC)OCC)c(C2)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C.C(Cl)Cl |
| 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 | 12.773 ± 0.001 Å |
| b | 19.556 ± 0.001 Å |
| c | 23.982 ± 0.001 Å |
| α | 90° |
| β | 101.691 ± 0.001° |
| γ | 90° |
| Cell volume | 5866.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0684 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1285 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501677.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501677.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501677.cif |
| 35031 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501676, 1501677, 1501678, 1501679 via cif-deposit CGI script. |
1501677.cif |
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