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Information card for entry 4037237
Preview
Coordinates | 4037237.cif |
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Original paper (by DOI) | HTML |
Common name | 3,4,5-triaryl-benzonitrile |
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Chemical name | 4-(2,4-Dimethoxyphen-1-yl)-5-(4-methoxyphen-1-yl) -3-methylsulfanyl-6-(naphthalen-1-yl)benzo-2-carbonitrile |
Formula | C34 H29 N O3 S |
Calculated formula | C34 H29 N O3 S |
SMILES | c1(c(c(c(c(c1c1cccc2ccccc12)c1ccc(cc1)OC)c1ccc(cc1OC)OC)C)C#N)SC |
Title of publication | Rotationally Hindered Biphenyls and Terphenyls: Synthesis, Molecular Dynamics, and Configurational Assignment. |
Authors of publication | Goel, Atul; Kumar, Vijay; Hemberger, Yasmin; Singh, Fateh V.; Nag, Pankaj; Knauer, Michael; Kant, Ruchir; Raghunandan, Resmi; Maulik, Prakas Ranjan; Bringmann, Gerhard |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 22 |
Pages of publication | 10721 - 10732 |
a | 8.804 ± 0.001 Å |
b | 21.251 ± 0.004 Å |
c | 17.142 ± 0.004 Å |
α | 90° |
β | 117.382 ± 0.011° |
γ | 90° |
Cell volume | 2847.8 ± 1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1438 |
Residual factor for significantly intense reflections | 0.0679 |
Weighted residual factors for significantly intense reflections | 0.1673 |
Weighted residual factors for all reflections included in the refinement | 0.1997 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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