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Information card for entry 7223308
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Coordinates | 7223308.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1024G |
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Chemical name | 1024G |
Formula | C21 H26 N10 O3 S4 Zn |
Calculated formula | C21 H26 N10 O3 S4 Zn |
SMILES | c1cccc(C(=N\NC(=O)N/N=C(C)/c2cccc[nH+]2)\C)[nH+]1.C(=N[Zn](N=C=S)(N=C=S)N=C=S)=S.CO.CO |
Title of publication | Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexes |
Authors of publication | Mahmoudi, Ghodrat; Bauzá, Antonio; Rodríguez-Diéguez, Antonio; Garczarek, Piotr; Kaminsky, Werner; Frontera, Antonio |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 1 |
Pages of publication | 102 |
a | 11.452 ± 0.0003 Å |
b | 12.106 ± 0.0004 Å |
c | 13.138 ± 0.0004 Å |
α | 115.338 ± 0.003° |
β | 99.128 ± 0.002° |
γ | 104.707 ± 0.001° |
Cell volume | 1516.01 ± 0.1 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1107 |
Residual factor for significantly intense reflections | 0.042 |
Weighted residual factors for significantly intense reflections | 0.0945 |
Weighted residual factors for all reflections included in the refinement | 0.114 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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