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Information card for entry 1506655
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Coordinates | 1506655.cif |
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Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 4-(4-Methoxy-2,6-dimethyl-phenyl)-1,3,5-trimethyl-pyridinium iodide |
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Formula | C17 H22 I N O |
Calculated formula | C17 H22 I N O |
SMILES | [I-].[n+]1(cc(c(c(c1)C)c1c(C)cc(cc1C)OC)C)C |
Title of publication | Efficient synthesis and structural characteristics of zwitterionic twisted pi-electron system biaryls. |
Authors of publication | Kang, Hu; Facchetti, Antonio; Stern, Charlotte L.; Rheingold, Arnold L.; Kassel, W. Scott; Marks, Tobin J. |
Journal of publication | Organic letters |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 17 |
Pages of publication | 3721 - 3724 |
a | 12.834 ± 0.002 Å |
b | 17.241 ± 0.003 Å |
c | 7.9026 ± 0.0013 Å |
α | 90° |
β | 100.799 ± 0.011° |
γ | 90° |
Cell volume | 1717.6 ± 0.5 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 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 | 0.0381 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0659 |
Weighted residual factors for all reflections included in the refinement | 0.072 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506655.cif |
176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506655.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506655.cif |
50477 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506653, 1506654, 1506655, 1506656, 1506657, 1506658 via cif-deposit CGI script. |
1506655.cif |
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Users of the data should acknowledge the original authors of the
structural data.