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Information card for entry 4025463
Preview
Coordinates | 4025463.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H12 Cl2 N6 O4 |
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Calculated formula | C20 H12 Cl2 N6 O4 |
SMILES | c12nc(Oc3cccc(c3)Oc3nc(nc(n3)Cl)OCc3cc(CO1)ccc3)nc(n2)Cl |
Title of publication | Synthesis, Structure, and Functionalization of Homo Heterocalix[2]arene[2]triazines: Versatile Conformation and Cavity Structures Regulated by the Bridging Elements |
Authors of publication | Yin Chen; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 3786 - 3796 |
a | 15.8354 ± 0.0002 Å |
b | 15.6986 ± 0.0002 Å |
c | 8.4557 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2102.03 ± 0.05 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0527 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1103 |
Weighted residual factors for all reflections included in the refinement | 0.1178 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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