Information card for entry 7054836

Structure parameters

• Formula: C32 H32 N2 Ni O2 S4
• Calculated formula: C32 H32 N2 Ni O2 S4
• SMILES: C(c1ccc(cc1)OC)N(C1=[S][Ni]2([S]=C(N(Cc3ccc(cc3)OC)Cc3ccccc3)S2)S1)Cc1ccccc1
• 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: 8.3049 ± 0.0006 Å
• b: 21.4036 ± 0.0011 Å
• c: 9.147 ± 0.0007 Å
• α: 90°
• β: 103.609 ± 0.007°
• γ: 90°
• Cell volume: 1580.27 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1422
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No