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Information card for entry 2020716
Preview
Coordinates | 2020716.cif |
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Structure factors | 2020716.hkl |
Original paper (by DOI) | HTML |
Chemical name | Diphenylphosphinic 1-methylpropylamide |
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Formula | C16 H20 N O P |
Calculated formula | C16 H20 N O P |
SMILES | P(=O)(NC(C)CC)(c1ccccc1)c1ccccc1 |
Title of publication | Extensive analysis of N—H···O hydrogen bonding in four classes of phosphorus compounds: a combined experimental and database study |
Authors of publication | Hamzehee, Farahnaz; Pourayoubi, Mehrdad; Nečas, Marek; Choquesillo-Lazarte, Duane |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 3 |
a | 18.7952 ± 0.0003 Å |
b | 18.7952 ± 0.0003 Å |
c | 8.5279 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3012.56 ± 0.13 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 114 |
Hermann-Mauguin space group symbol | P -4 21 c |
Hall space group symbol | P -4 2n |
Residual factor for all reflections | 0.0588 |
Residual factor for significantly intense reflections | 0.0543 |
Weighted residual factors for significantly intense reflections | 0.1412 |
Weighted residual factors for all reflections included in the refinement | 0.1462 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
192429 (current) | 2017-02-22 | cif/ hkl/ Adding structures of 2020715, 2020716, 2020717, 2020718 via cif-deposit CGI script. |
2020716.cif 2020716.hkl |
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Users of the data should acknowledge the original authors of the
structural data.