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Information card for entry 2017713
Preview
Coordinates | 2017713.cif |
---|---|
Structure factors | 2017713.hkl |
Original IUCr paper | HTML |
Chemical name | 25-Allyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxycalix[4]arene chloroform disolvate |
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Formula | C49 H62 Cl6 O4 |
Calculated formula | C49 H62 Cl6 O4 |
SMILES | ClC(Cl)Cl.ClC(Cl)Cl.C=CCOc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C |
Title of publication | 25-Allyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxycalix[4]arene chloroform disolvate |
Authors of publication | Gruber, Tobias; Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 7 |
Pages of publication | o334 - o336 |
a | 28.8774 ± 0.0007 Å |
b | 16.8275 ± 0.0007 Å |
c | 23.3186 ± 0.0008 Å |
α | 90° |
β | 120.068 ± 0.002° |
γ | 90° |
Cell volume | 9806.5 ± 0.6 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0657 |
Residual factor for significantly intense reflections | 0.0546 |
Weighted residual factors for significantly intense reflections | 0.1612 |
Weighted residual factors for all reflections included in the refinement | 0.168 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
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