Information card for entry 7210096

Structure parameters

• Formula: C24 H22 N4 Ni O2 S4
• Calculated formula: C24 H22 N4 Ni O2 S4
• SMILES: [Ni]12([S]=C(N(Cc3cnccc3)Cc3ccco3)S1)[S]=C(N(Cc1cnccc1)Cc1ccco1)S2
• 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: 6.1216 ± 0.0011 Å
• b: 10.3788 ± 0.0016 Å
• c: 10.7918 ± 0.0009 Å
• α: 78.834 ± 0.011°
• β: 76.312 ± 0.012°
• γ: 83.671 ± 0.013°
• Cell volume: 652.08 ± 0.17 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: 0.0897
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No