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Information card for entry 7213329
Preview
Coordinates | 7213329.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5,17-Bis((E)-(2-phenyl-1-ethenyl)-11,23-dibromo- 25,26,27,28-tetrapropoxycalix[4]arene |
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Formula | C56 H58 Br2 O4 |
Calculated formula | C56 H58 Br2 O4 |
SMILES | C1c2cc(Br)cc(c2OCCC)Cc2cc(cc(c2OCCC)Cc2cc(Br)cc(Cc3cc(cc1c3OCCC)/C=C/c1ccccc1)c2OCCC)/C=C/c1ccccc1 |
Title of publication | Calix[4]arene-5,17-dicarboxylic acids and their interactions with aliphatic amines. Part 2. A crystal engineering approach |
Authors of publication | Krebs, Frederik C.; Jørgensen, Mikkel |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2000 |
Journal issue | 9 |
Pages of publication | 1935 |
a | 25.7135 ± 0.0004 Å |
b | 9.5232 ± 0.0001 Å |
c | 19.8894 ± 0.0003 Å |
α | 90° |
β | 105.57° |
γ | 90° |
Cell volume | 4691.68 ± 0.11 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0343 |
Residual factor for significantly intense reflections | 0.0277 |
Weighted residual factors for significantly intense reflections | 0.0722 |
Weighted residual factors for all reflections included in the refinement | 0.0749 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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