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Information card for entry 7218388
Preview
| Coordinates | 7218388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H16 N3 O P |
|---|---|
| Calculated formula | C10 H16 N3 O P |
| SMILES | P1(=O)(NCCCN1)Nc1cccc(C)c1 |
| 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 | 8.9605 ± 0.0002 Å |
| b | 10.9173 ± 0.0003 Å |
| c | 12.2318 ± 0.0003 Å |
| α | 90° |
| β | 102.135 ± 0.002° |
| γ | 90° |
| Cell volume | 1169.83 ± 0.05 Å3 |
| Cell temperature | 120 ± 0.14 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0404 |
| Weighted residual factors for all reflections included in the refinement | 0.0411 |
| Goodness-of-fit parameter for significantly intense reflections | 2.33 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.15 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7218388.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. |
7218388.cif |
| 125125 | 2014-10-09 | cif/ Adding structures of 7218388, 7218389, 7218390, 7218391, 7218392, 7218393, 7218394, 7218395 via cif-deposit CGI script. |
7218388.cif |
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Users of the data should acknowledge the original authors of the
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