Information card for entry 4329791

Structure parameters

• Formula: C26 H38 N6 Ni2 O2 S2
• Calculated formula: C26 H38 N6 Ni2 O2 S2
• SMILES: C(=N[Ni]123[NH](CC[N]1(C)C)[C@@H](c1c(cccc1)[O]3[Ni]13(N=C=S)[NH](CC[N]1(C)C)[C@H](c1c(cccc1)[O]23)C)C)=S
• Title of publication: Synthesis, Crystal Structures, Magnetic Properties and Catecholase Activity of Double Phenoxido-Bridged Penta-Coordinated Dinuclear Nickel(II) Complexes Derived from Reduced Schiff-Base Ligands: Mechanistic Inference of Catecholase Activity
• Authors of publication: Apurba Biswas; Lakshmi Kanta Das; Michael G. B. Drew; Guillem Aromí; Patrick Gamez; Ashutosh Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7993 - 8001
• a: 7.4806 ± 0.0005 Å
• b: 12.5065 ± 0.0007 Å
• c: 15.5699 ± 0.001 Å
• α: 90°
• β: 90.052 ± 0.006°
• γ: 90°
• Cell volume: 1456.66 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No