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Information card for entry 7209167
Preview
Coordinates | 7209167.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H11 N5 O2 S |
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Calculated formula | C12 H11 N5 O2 S |
SMILES | S=C(NNc1ncccc1)Nc1ccc(N(=O)=O)cc1 |
Title of publication | Hydrogen bonding interactions and supramolecular networks of pyridine-aryl based thiosemicarbazides and their Zn(ii) complexes |
Authors of publication | Pandurangan, Komala; Kitchen, Jonathan A.; McCabe, Thomas; Gunnlaugsson, Thorfinnur |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 7 |
Pages of publication | 1421 |
a | 7.0476 ± 0.0014 Å |
b | 9.2828 ± 0.0019 Å |
c | 10.069 ± 0.002 Å |
α | 90° |
β | 105.45 ± 0.03° |
γ | 90° |
Cell volume | 634.9 ± 0.2 Å3 |
Cell temperature | 106 ± 2 K |
Ambient diffraction temperature | 106 ± 2 K |
Number of distinct elements | 5 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0193 |
Residual factor for significantly intense reflections | 0.0193 |
Weighted residual factors for significantly intense reflections | 0.0516 |
Weighted residual factors for all reflections included in the refinement | 0.0516 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7209167.html
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