Information card for entry 7210097

Structure parameters

• Formula: C26 H24 N2 Ni O2 S4
• Calculated formula: C26 H24 N2 Ni O2 S4
• SMILES: C(c1ccccc1)N(Cc1ccco1)C1=[S][Ni]2([S]=C(N(Cc3ccccc3)Cc3ccco3)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: 6.2494 ± 0.0004 Å
• b: 6.9702 ± 0.0005 Å
• c: 15.3641 ± 0.0013 Å
• α: 80.996 ± 0.006°
• β: 82.99 ± 0.006°
• γ: 89.46 ± 0.005°
• Cell volume: 656.03 ± 0.09 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: 0.0877
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No