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Information card for entry 7040084
Preview
Coordinates | 7040084.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H46 Cd2 N6 Ni2 O12 S2 |
---|---|
Calculated formula | C44 H46 Cd2 N6 Ni2 O12 S2 |
SMILES | [Cd]12345([O](c6c7c(C=[N]8[Ni]9%10%11([N](=Cc%12c([O]29[Ni]29%13%14[N]%15=Cc%16cccc%17[O]([Cd]%18([O]=C(O2)C)([O]%10%13c%16%17)([O](C)c2c([O]4%14%18)c(C=[N]9CCC%15)ccc2)([O]57%11)N=C=S)C)c([O]3C)ccc%12)CCC8)OC(=[O]1)C)ccc6)C)N=C=S |
Title of publication | A combined experimental and computational study on supramolecular assemblies in hetero-tetranuclear nickel(ii)-cadmium(ii) complexes with N2O4-donor compartmental Schiff bases. |
Authors of publication | Roy, Sourav; Bhattacharyya, Anik; Purkait, Sourav; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 38 |
Pages of publication | 15048 - 15059 |
a | 15.3129 ± 0.001 Å |
b | 15.3337 ± 0.001 Å |
c | 23.2194 ± 0.0015 Å |
α | 74.682 ± 0.004° |
β | 77.101 ± 0.004° |
γ | 89.888 ± 0.004° |
Cell volume | 5116.2 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0944 |
Residual factor for significantly intense reflections | 0.0783 |
Weighted residual factors for significantly intense reflections | 0.1941 |
Weighted residual factors for all reflections included in the refinement | 0.201 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
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/7040084.html
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