Information card for entry 7022019

Structure parameters

• Formula: C42 H62 Cl4 Cu2 N10 O12
• Calculated formula: C42 H62 Cl4 Cu2 N10 O12
• Title of publication: Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies.
• Authors of publication: Banerjee, Ishita; Samanta, Pabitra Narayan; Das, Kalyan Kumar; Ababei, Rodica; Kalisz, Marguerite; Girard, Adrien; Mathonière, Corine; Nethaji, M.; Clérac, Rodolphe; Ali, Mahammad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1879 - 1892
• a: 9.4248 ± 0.0014 Å
• b: 11.5255 ± 0.0017 Å
• c: 12.6536 ± 0.0019 Å
• α: 85.28 ± 0.008°
• β: 86.063 ± 0.009°
• γ: 78.893 ± 0.008°
• Cell volume: 1342.2 ± 0.3 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: 0.1158
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2422
• Weighted residual factors for all reflections included in the refinement: 0.2807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No