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Information card for entry 4026116
Preview
Coordinates | 4026116.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H14 N4 O7 Se |
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Calculated formula | C18 H14 N4 O7 Se |
SMILES | c1cc(cc[nH+]1)C[Se]c1ccccc1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
Title of publication | Orbital Interactions in Selenomethyl-Substituted Pyridinium Ions and Carbenium Ions with Higher Electron Demand |
Authors of publication | S. Fern Lim; Benjamin L. Harris; Paul Blanc; Jonathan M. White |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 1673 - 1682 |
a | 7.449 ± 0.003 Å |
b | 13.527 ± 0.004 Å |
c | 19.221 ± 0.006 Å |
α | 90° |
β | 99.285 ± 0.005° |
γ | 90° |
Cell volume | 1911.4 ± 1.1 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1128 |
Residual factor for significantly intense reflections | 0.0585 |
Weighted residual factors for significantly intense reflections | 0.107 |
Weighted residual factors for all reflections included in the refinement | 0.119 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.866 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4026116.html
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