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Information card for entry 7223305
Preview
Coordinates | 7223305.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H76 N28 O20 Zn4 |
---|---|
Calculated formula | C64 H76 N28 O20 Zn4 |
SMILES | C12N[N]3=C(c4cccc[n]4[Zn]4563[O]2[Zn]237([N](=C(c8[n]2cccc8)C)N=1)[N](=C(c1cccc[n]31)C)NC1=N[N]2=C(c3[n](cccc3)[Zn]382([N](=C(c2cccc[n]32)C)NC2=N[N]3=C(c9[n](cccc9)[Zn]9%103([N](=C(c3cccc[n]93)C)NC(=N[N]4=C(c3[n]5cccc3)C)[O]6%10)[O]82)C)[O]71)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].OC.N(=O)(=O)[O-].N(=O)(=O)[O-].OC.OC.OC |
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 | 13.836 ± 0.002 Å |
b | 13.836 ± 0.002 Å |
c | 19.957 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3820.5 ± 1 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170.15 K |
Number of distinct elements | 5 |
Space group number | 86 |
Hermann-Mauguin space group symbol | P 42/n |
Hall space group symbol | -P 4bc |
Residual factor for all reflections | 0.0524 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.1123 |
Weighted residual factors for all reflections included in the refinement | 0.1207 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.182 |
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/7223305.html
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