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Information card for entry 7213495
Preview
Coordinates | 7213495.cif |
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Original paper (by DOI) | HTML |
Formula | C10 H20 N2 O S |
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Calculated formula | C10 H20 N2 O S |
SMILES | S=C(NC(=O)CC(C)C)N(CC)CC |
Title of publication | Synthesis, characterization and thermochemical properties of N-acyl-N′,N′-diethylthioureas |
Authors of publication | Ribeiro da Silva, Manuel A. V.; Ribeiro da Silva, Maria D. M. C.; da Silva, LuÃs C. M.; Dietze, Frank; Hoyer, Eberhard; Beyer, Lothar; Schröder, Bernd; Damas, Ana M.; Liebman, Joel F. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2001 |
Journal issue | 11 |
Pages of publication | 2174 |
a | 12.402 ± 0.008 Å |
b | 9.568 ± 0.004 Å |
c | 13.15 ± 0.006 Å |
α | 90° |
β | 124.59 ± 0.06° |
γ | 90° |
Cell volume | 1284.6 ± 1.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0587 |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for all reflections | 0.138 |
Weighted residual factors for significantly intense reflections | 0.1229 |
Goodness-of-fit parameter for all reflections | 1.067 |
Goodness-of-fit parameter for significantly intense reflections | 1.064 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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