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Information card for entry 7218391
Preview
| Coordinates | 7218391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 N3 O P |
|---|---|
| Calculated formula | C20 H22 N3 O P |
| SMILES | P(=O)(Nc1ccccc1)(NCc1ccccc1)NCc1ccccc1 |
| Title of publication | Database analysis of hydrogen bond patterns in phosphoric triamides completed with seven new compounds: a crystallographic and15N NMR study |
| Authors of publication | Pourayoubi, Mehrdad; Toghraee, Maryam; Zhu, Jianfeng; Dušek, Michal; Bereciartua, Pablo J.; Eigner, Václav |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 47 |
| Pages of publication | 10870 |
| a | 36.2225 ± 0.0016 Å |
| b | 36.2225 ± 0.0016 Å |
| c | 5.4306 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7125.3 ± 0.5 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :1 |
| Hall space group symbol | I 4bw -1bw |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0433 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for significantly intense reflections | 1.9 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.73 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7218391.cif |
| 128367 | 2014-12-06 | cif/ Updating files of 7218388, 7218389, 7218390, 7218391, 7218392, 7218393, 7218394, 7218395 Original log message: Adding full bibliography for 7218388--7218395.cif. |
7218391.cif |
| 125125 | 2014-10-09 | cif/ Adding structures of 7218388, 7218389, 7218390, 7218391, 7218392, 7218393, 7218394, 7218395 via cif-deposit CGI script. |
7218391.cif |
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Users of the data should acknowledge the original authors of the
structural data.