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Information card for entry 4036666
Preview
Coordinates | 4036666.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H9 N O6 P2 |
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Calculated formula | C6 H9 N O6 P2 |
SMILES | P(=O)([O-])(O)c1[nH+]ccc(c1)CP(=O)(O)O |
Title of publication | Structural Analogues of Selfotel. |
Authors of publication | Dziuganowska, Zofia A.; Ślepokura, Katarzyna; Volle, Jean-Noël; Virieux, David; Pirat, Jean-Luc; Kafarski, Paweł |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 12 |
Pages of publication | 4947 - 4954 |
a | 13.41 ± 0.004 Å |
b | 8.969 ± 0.003 Å |
c | 17.268 ± 0.005 Å |
α | 90° |
β | 110.48 ± 0.03° |
γ | 90° |
Cell volume | 1945.6 ± 1.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0335 |
Residual factor for significantly intense reflections | 0.0287 |
Weighted residual factors for significantly intense reflections | 0.0727 |
Weighted residual factors for all reflections included in the refinement | 0.0751 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/4036666.html
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Users of the data should acknowledge the original authors of the
structural data.