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Information card for entry 7212179
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Coordinates | 7212179.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1-(2-hydroxyphenyl)ethan-1-one N-methylthiosemicarbazone |
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Chemical name | 1-(2-hydroxyphenyl)ethan-1-one N-methylthiosemicarbazone |
Formula | C10 H13 N3 O S |
Calculated formula | C10 H13 N3 O S |
SMILES | S=C(NC)N/N=C(c1c(O)cccc1)\C |
Title of publication | The conformational analysis of 2-hydroxyaryl Schiff thiosemicarbazones |
Authors of publication | Krasowska, M.; Kochel, A.; Filarowski, A. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 1955 |
a | 8.914 ± 0.005 Å |
b | 13.613 ± 0.005 Å |
c | 18.028 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2187.6 ± 1.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0432 |
Residual factor for significantly intense reflections | 0.0306 |
Weighted residual factors for significantly intense reflections | 0.0746 |
Weighted residual factors for all reflections included in the refinement | 0.0803 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7212179.html
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