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Information card for entry 4036660
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Coordinates | 4036660.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H6 N O5 P |
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Calculated formula | C6 H6 N O5 P |
SMILES | P(=O)([O-])(O)c1c([nH+]ccc1)C(=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 | 7.462 ± 0.002 Å |
b | 7.805 ± 0.002 Å |
c | 8.031 ± 0.002 Å |
α | 68.53 ± 0.03° |
β | 63.42 ± 0.03° |
γ | 88.31 ± 0.03° |
Cell volume | 384.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0274 |
Residual factor for significantly intense reflections | 0.0264 |
Weighted residual factors for significantly intense reflections | 0.0718 |
Weighted residual factors for all reflections included in the refinement | 0.0727 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
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/4036660.html
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Users of the data should acknowledge the original authors of the
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