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Information card for entry 4027543
Preview
Coordinates | 4027543.cif |
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Original paper (by DOI) | HTML |
Formula | C32 H36 N4 S4 |
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Calculated formula | C32 H36 N4 S4 |
SMILES | c1(cc2cc(c1)CSc1ncnc(c1)SCc1cc(cc(c1)CSc1ncnc(SC2)c1)C(C)(C)C)C(C)(C)C |
Title of publication | Synthetic and Structural Exploration of [24]Tetrathiacalix[2]arene[2]pyrimidines |
Authors of publication | Mahendra P. Sonawane; Kristof Van Hecke; Jeroen Jacobs; Joice Thomas; Luc Van Meervelt; Wim Dehaen; Wim Van Rossom |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 8444 - 8450 |
a | 5.4838 ± 0.0008 Å |
b | 9.3179 ± 0.0016 Å |
c | 15.686 ± 0.002 Å |
α | 90.263 ± 0.009° |
β | 94.18 ± 0.008° |
γ | 103.759 ± 0.009° |
Cell volume | 776.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0974 |
Residual factor for significantly intense reflections | 0.0821 |
Weighted residual factors for significantly intense reflections | 0.196 |
Weighted residual factors for all reflections included in the refinement | 0.2032 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027543.html
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Users of the data should acknowledge the original authors of the
structural data.