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Information card for entry 2020100
Preview
Coordinates | 2020100.cif |
---|---|
Structure factors | 2020100.hkl |
Original paper (by DOI) | HTML |
Common name | <i>N</i>-{Bis[(3,4-dimethylphenyl)amino](sulfanylidene)-λ^5^-phosphanyl}-3,4-dimethylaniline‒3-methylpiperidinium chloride (1/1) |
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Chemical name | <i>N</i>,<i>N</i>',<i>N</i>''-Tris(4-methylphenyl)phosphorothioic triamide‒3-methylpiperidinium chloride (1/1) |
Formula | C27 H38 Cl N4 P S |
Calculated formula | C27 H38 Cl N4 P S |
Title of publication | Hirshfeld surface analysis of two new phosphorothioic triamide structures |
Authors of publication | Alamdar, Amir Hossein; Pourayoubi, Mehrdad; Saneei, Anahid; Dušek, Michal; Kučeráková, Monika; Henriques, Margarida S. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 9 |
Pages of publication | 824 - 833 |
a | 14.2245 ± 0.0002 Å |
b | 14.2802 ± 0.0003 Å |
c | 14.8887 ± 0.0003 Å |
α | 90° |
β | 109.293 ± 0.0016° |
γ | 90° |
Cell volume | 2854.48 ± 0.1 Å3 |
Cell temperature | 119.97 ± 0.1 K |
Ambient diffraction temperature | 119.97 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0325 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0908 |
Weighted residual factors for all reflections included in the refinement | 0.0941 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.76 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181871 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020100.cif 2020100.hkl |
176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2020100.cif 2020100.hkl |
176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020100.cif 2020100.hkl |
153746 | 2015-08-28 | cif/ hkl/ Adding structures of 2020099, 2020100 via cif-deposit CGI script. |
2020100.cif 2020100.hkl |
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Users of the data should acknowledge the original authors of the
structural data.