Information card for entry 7042431

Structure parameters

• Formula: C50 H51 Cu2 N16 Na O10 S
• Calculated formula: C50 H49 Cu2 N16 Na O10 S
• SMILES: c12cccc3[n]1[Cu]14(N(C2=O)c2[nH]c5c(cccc5)[n]2[Cu]25(N(C(c6cccc(C(N5c5nc7c(cccc7)[nH]5)=O)[n]26)=O)c2[nH]c5ccccc5[n]12)[OH]4)N(C3=O)c1[nH]c2ccccc2n1.O.[Na+].O=CN(C)C.S(=O)(C)C.CN(C)C=O.O
• Title of publication: Hydroxide-bridged dicopper complexes: the influence of secondary coordination sphere on structure and catecholase activity.
• Authors of publication: Bansal, Deepak; Gupta, Rajeev
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 4617 - 4627
• a: 13.3647 ± 0.0008 Å
• b: 13.9486 ± 0.0007 Å
• c: 28.7657 ± 0.0016 Å
• α: 90°
• β: 101.93 ± 0.005°
• γ: 90°
• Cell volume: 5246.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1305
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.1988
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No