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Information card for entry 4034631
Preview
Coordinates | 4034631.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H54 N4 O Si2 |
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Calculated formula | C39 H54 N4 O Si2 |
SMILES | c12C(c3ccc([C@](c4ccc([nH]4)C(c4ccc([C@](c([nH]2)cc1)(C#C[Si](C)(C)C)C)[nH]4)(C)C)(C#C[Si](C)(C)C)C)[nH]3)(C)C.C(=O)(C)C |
Title of publication | meso-Bis(ethynyl) Versus meso-Bis(aryl) Calix[4]pyrroles: Dimensionally Well-Modulated Receptors That Can Regulate the Anion Binding Domains. |
Authors of publication | Dutta, Ranjan; Samala, Srinivas; Jo, Hongil; Ok, Kang Min; Lee, Chang-Hee |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 11 |
Pages of publication | 6851 - 6857 |
a | 10.509 ± 0.002 Å |
b | 14.05 ± 0.003 Å |
c | 14.974 ± 0.003 Å |
α | 69.53 ± 0.03° |
β | 87.69 ± 0.03° |
γ | 81.67 ± 0.03° |
Cell volume | 2049.3 ± 0.8 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0816 |
Residual factor for significantly intense reflections | 0.071 |
Weighted residual factors for significantly intense reflections | 0.2227 |
Weighted residual factors for all reflections included in the refinement | 0.2346 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.63 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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