Information card for entry 7210099

Structure parameters

• Formula: C26 H32 N2 Ni O2 S4
• Calculated formula: C26 H32 N2 Ni O2 S4
• SMILES: [Ni]12([S]=C(OC3CCN(CC3)Cc3ccccc3)S1)[S]=C(OC1CCN(CC1)Cc1ccccc1)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: 6.414 ± 0.0006 Å
• b: 7.9477 ± 0.0008 Å
• c: 14.5825 ± 0.0013 Å
• α: 98.677 ± 0.008°
• β: 97.771 ± 0.008°
• γ: 106.057 ± 0.009°
• Cell volume: 693.83 ± 0.12 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: 0.1713
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No