Information card for entry 7210095

Structure parameters

• Formula: C12 H18 Ni O2 S4
• Calculated formula: C12 H18 Ni O2 S4
• 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: 6.1029 ± 0.001 Å
• b: 21.056 ± 0.003 Å
• c: 6.3665 ± 0.0009 Å
• α: 90°
• β: 100.526 ± 0.016°
• γ: 90°
• Cell volume: 804.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No