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Information card for entry 7050806
Preview
Coordinates | 7050806.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H24 N O6 P |
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Calculated formula | C17 H24 N O6 P |
SMILES | [P](=O)([O-])(O)[C@H](CC(=O)O)c1ccccc1.[P](=O)([O-])(O)[C@@H](CC(=O)O)c1ccccc1.O.O.[NH3+][C@H](C)c1ccccc1.[NH3+][C@H](C)c1ccccc1 |
Title of publication | Synthetic and structural chemistry of enantiomerically pure 1-phenyl-2-carboxyethylphosphonic acid and its derivativesElectronic supplementary information (ESI) available: Tables S1‒6. See http://www.rsc.org/suppdata/nj/b1/b111244a/ |
Authors of publication | Gardner, Stuart; Motevalli, Majid; Shastri, Kirtida; Sullivan, Alice C.; Wyatt, Peter B. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2002 |
Journal volume | 26 |
Journal issue | 4 |
Pages of publication | 433 |
a | 7.3857 ± 0.0002 Å |
b | 25.4539 ± 0.001 Å |
c | 9.5109 ± 0.0004 Å |
α | 90° |
β | 93.872 ± 0.003° |
γ | 90° |
Cell volume | 1783.92 ± 0.11 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1234 |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for significantly intense reflections | 0.0966 |
Weighted residual factors for all reflections included in the refinement | 0.1166 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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