Information card for entry 7041513

Structure parameters

• Formula: C10 H7 Cl N2 O S
• Calculated formula: C10 H7 Cl N2 O S
• SMILES: s1c(ncc1)/N=C/c1c(ccc(c1)Cl)O
• 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: 14.7035 ± 0.0004 Å
• b: 3.79321 ± 0.00009 Å
• c: 17.8136 ± 0.0005 Å
• α: 90°
• β: 92.866 ± 0.003°
• γ: 90°
• Cell volume: 992.28 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No