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Information card for entry 7041514
Preview
Coordinates | 7041514.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H44 Cl4 Cu4 N8 O12 S6 |
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Calculated formula | C44 H40 Cl4 Cu4 N8 O12 S6 |
Title of publication | Cubane-like tetranuclear Cu(ii) complexes bearing a Cu4O4 core: crystal structure, magnetic properties, DFT calculations and phenoxazinone synthase like activity. |
Authors of publication | Sagar, Shipra; Sengupta, Swaraj; Mota, Antonio J.; Chattopadhyay, Shyamal K.; Espinosa Ferao, Arturo; Riviere, Eric; Lewis, William; Naskar, Subhendu |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2017 |
Journal volume | 46 |
Journal issue | 4 |
Pages of publication | 1249 - 1259 |
a | 14.5168 ± 0.0009 Å |
b | 14.9751 ± 0.001 Å |
c | 15.6509 ± 0.001 Å |
α | 81.622 ± 0.005° |
β | 71.061 ± 0.006° |
γ | 71.633 ± 0.006° |
Cell volume | 3050.7 ± 0.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0845 |
Residual factor for significantly intense reflections | 0.0704 |
Weighted residual factors for significantly intense reflections | 0.1821 |
Weighted residual factors for all reflections included in the refinement | 0.1941 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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