Information card for entry 7033382

Structure parameters

• Formula: C56 H76 Cu2 N4 O18 S2
• Calculated formula: C56 H76 Cu2 N4 O18 S2
• SMILES: [Cu]123([O]([Cu]45([O]3S(=O)(=O)[O-])([N](=C(c3ccccc3)C3([OH]4)CCCCC3)O)[N](=C(c3ccccc3)C3([OH]5)CCCCC3)O)S(=O)(=O)[O-])([N](=C(c3ccccc3)C3([OH]1)CCCCC3)O)[N](=C(c1ccccc1)C1([OH]2)CCCCC1)O.CC(=O)OCC
• Title of publication: Structural variations in metal complexes of a tertiary α-hydroxyoxime.
• Authors of publication: D'Alessio, Daniel; Lombardo, Daniel M.; Vaughan, Jamila G.; Skelton, Brian W.; Barnard, Keith R.; Ogden, Mark I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7163 - 7168
• a: 13.0413 ± 0.0002 Å
• b: 32.2971 ± 0.0004 Å
• c: 14.8434 ± 0.0002 Å
• α: 90°
• β: 107.988 ± 0.002°
• γ: 90°
• Cell volume: 5946.39 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No