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Information card for entry 4025862
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Coordinates | 4025862.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4,16-Dinitro-25,26,27,28-tetrapropoxythiacalix[4]arene 1,3-alternate |
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Formula | C42 H50 N2 O10 S4 |
Calculated formula | C42 H50 N2 O10 S4 |
Title of publication | Meta Nitration of Thiacalixarenes |
Authors of publication | Ondrej Kundrat; Jan Kroupa; Stanislav Böhm; Jan Budka; Vaclav Eigner; Pavel Lhotak |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 8372 - 8375 |
a | 25.967 ± 0.012 Å |
b | 10.7286 ± 0.0014 Å |
c | 21.041 ± 0.009 Å |
α | 90° |
β | 131.17 ± 0.07° |
γ | 90° |
Cell volume | 4413 ± 6 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Ambient diffracton pressure | 101 kPa |
Number of distinct elements | 5 |
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 | 0.094 |
Residual factor for significantly intense reflections | 0.0683 |
Weighted residual factors for all reflections | 0.1037 |
Weighted residual factors for significantly intense reflections | 0.0771 |
Weighted residual factors for all reflections included in the refinement | 0.0771 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0876 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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