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Information card for entry 2241078
Preview
Coordinates | 2241078.cif |
---|---|
Structure factors | 2241078.hkl |
Original IUCr paper | HTML |
Chemical name | 1-(4-Methylphenyl)-3-(propan-2-ylideneamino)thiourea |
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Formula | C11 H15 N3 S |
Calculated formula | C11 H15 N3 S |
SMILES | S=C(Nc1ccc(cc1)C)NN=C(C)C |
Title of publication | Crystal structure of 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea |
Authors of publication | Jotani, Mukesh M.; Yeo, Chien Ing; Tiekink, Edward R. T. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 10 |
Pages of publication | 1236 - 1241 |
a | 13.7289 ± 0.0013 Å |
b | 7.4341 ± 0.0007 Å |
c | 11.5757 ± 0.0011 Å |
α | 90° |
β | 102.69 ± 0.001° |
γ | 90° |
Cell volume | 1152.58 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0573 |
Residual factor for significantly intense reflections | 0.0408 |
Weighted residual factors for significantly intense reflections | 0.0884 |
Weighted residual factors for all reflections included in the refinement | 0.0979 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241078.cif 2241078.hkl |
158332 | 2015-09-26 | cif/ hkl/ Adding structures of 2241078 via cif-deposit CGI script. |
2241078.cif 2241078.hkl |
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Users of the data should acknowledge the original authors of the
structural data.