Information card for entry 7041515

Structure parameters

• Formula: C44 H44 Br4 Cu4 N8 O12 S6
• Calculated formula: C44 H40 Br4 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: 14.5404 ± 0.0014 Å
• b: 15.0453 ± 0.0015 Å
• c: 15.6677 ± 0.0016 Å
• α: 81.325 ± 0.009°
• β: 70.62 ± 0.009°
• γ: 71.468 ± 0.009°
• Cell volume: 3061.7 ± 0.6 ų
• 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: 0.1781
• Residual factor for significantly intense reflections: 0.1273
• Weighted residual factors for significantly intense reflections: 0.3317
• Weighted residual factors for all reflections included in the refinement: 0.3879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No