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Information card for entry 7225006
Preview
Coordinates | 7225006.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H12 Br2 N4 O Zn |
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Calculated formula | C13 H12 Br2 N4 O Zn |
SMILES | [Zn]12(Br)(Br)[N](=C(c3[n]2cccc3)C)N=C(O1)c1cc[nH+]cc1 |
Title of publication | Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand |
Authors of publication | Afkhami, Farhad Akbari; Khandar, Ali Akbar; Mahmoudi, Ghodrat; Maniukiewicz, Waldemar; Lipkowski, Janusz; White, Jonathan M.; Waterman, Rory; García-Granda, Santiago; Zangrando, Ennio; Bauzá, Antonio; Frontera, Antonio |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 24 |
Pages of publication | 4587 |
a | 7.5331 ± 0.0009 Å |
b | 7.832 ± 0.001 Å |
c | 14.7352 ± 0.0018 Å |
α | 93.269 ± 0.001° |
β | 103.01 ± 0.001° |
γ | 116.005 ± 0.001° |
Cell volume | 749.16 ± 0.16 Å3 |
Cell temperature | 132 ± 2 K |
Ambient diffraction temperature | 132 ± 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 | 0.0283 |
Residual factor for significantly intense reflections | 0.0217 |
Weighted residual factors for significantly intense reflections | 0.0488 |
Weighted residual factors for all reflections included in the refinement | 0.0508 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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