Information card for entry 7054835

Structure parameters

• Formula: C34 H38 N4 Ni O6 S4
• Calculated formula: C34 H38 N4 Ni O6 S4
• SMILES: S1C(N(Cc2cc(c(c(c2)OC)OC)OC)Cc2cccnc2)=[S][Ni]21[S]=C(N(Cc1cc(c(c(c1)OC)OC)OC)Cc1cccnc1)S2
• Title of publication: Rare intermolecular M⋯H‒C anagostic interactions in homoleptic Ni(ii)‒Pd(ii) dithiocarbamate complexes
• Authors of publication: Yadav, Manoj Kumar; Rajput, Gunjan; Prasad, Lal Bahadur; Drew, Michael G. B.; Singh, Nanhai
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5493
• a: 7.0268 ± 0.001 Å
• b: 10.6267 ± 0.0018 Å
• c: 13.7577 ± 0.0016 Å
• α: 104.768 ± 0.012°
• β: 103.014 ± 0.011°
• γ: 105.644 ± 0.014°
• Cell volume: 907.7 ± 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: 0.1042
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No