Information card for entry 7210100

Structure parameters

• Formula: C28 H26 N4 Ni S4
• Calculated formula: C28 H26 N4 Ni S4
• SMILES: C1(N(Cc2cnccc2)Cc2ccccc2)=[S][Ni]2([S]=C(N(Cc3cnccc3)Cc3ccccc3)S2)S1
• Title of publication: Unusual C‒H⋯Ni anagostic interactions in new homoleptic Ni(ii) dithio complexes
• Authors of publication: Rajput, Gunjan; Singh, Vikram; Gupta, Ajit N.; Yadav, Manoj Kumar; Kumar, Vinod; Singh, Santosh Kumar; Prasad, Akhilesh; Drew, Michael G. B.; Singh, Nanhai
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 4676
• a: 6.4456 ± 0.0014 Å
• b: 10.11 ± 0.002 Å
• c: 11.407 ± 0.003 Å
• α: 76 ± 0.019°
• β: 80.634 ± 0.019°
• γ: 73.41 ± 0.02°
• Cell volume: 687.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2541
• Weighted residual factors for all reflections included in the refinement: 0.2835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No