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Information card for entry 7215665
Preview
Coordinates | 7215665.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H14 N O3 P |
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Calculated formula | C18 H14 N O3 P |
SMILES | P(=O)(c1c(N(=O)=O)cccc1)(c1ccccc1)c1ccccc1 |
Title of publication | The Polymorphism of a Triarylphosphine oxide. A case of missing isomers. |
Authors of publication | Puigjaner, Cristina; Vela, Sergi; Font-Bardia, Merce; Novoa, Juan J. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
a | 10.075 ± 0.006 Å |
b | 11.026 ± 0.006 Å |
c | 16.317 ± 0.008 Å |
α | 90° |
β | 119.16 ± 0.03° |
γ | 90° |
Cell volume | 1582.9 ± 1.6 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 | 0.0927 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.1189 |
Weighted residual factors for all reflections included in the refinement | 0.1338 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180487 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/56. |
7215665.cif |
112657 | 2014-05-03 | cif/ Adding structures of 7215665, 7215666 via cif-deposit CGI script. |
7215665.cif |
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Users of the data should acknowledge the original authors of the
structural data.