Information card for entry 4345468

Structure parameters

• Formula: C12 H18 Cl2 Cu N4 O10
• Calculated formula: C12 H18 Cl2 Cu N4 O10
• SMILES: [Cu]12([OH2])N(CCc3[n]1cccc3)C=C1N2C=CN1C.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Copper Complexes as Bioinspired Models for Lytic Polysaccharide Monooxygenases.
• Authors of publication: Concia, Alda Lisa; Beccia, Maria Rosa; Orio, Maylis; Ferre, Francine Terra; Scarpellini, Marciela; Biaso, Frédéric; Guigliarelli, Bruno; Réglier, Marius; Simaan, A. Jalila
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1023 - 1026
• a: 8.1405 ± 0.0003 Å
• b: 10.3453 ± 0.0004 Å
• c: 11.6756 ± 0.0004 Å
• α: 85.809 ± 0.003°
• β: 83.461 ± 0.003°
• γ: 84.995 ± 0.003°
• Cell volume: 971.17 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No