Information card for entry 7210098

Structure parameters

• Formula: C30 H22 Ni O2 S4
• Calculated formula: C30 H22 Ni O2 S4
• SMILES: C1(OCC2c3c(cccc3)c3c2cccc3)=[S][Ni]2([S]=C(OCC3c4ccccc4c4ccccc34)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: 17.2196 ± 0.0009 Å
• b: 5.8144 ± 0.0003 Å
• c: 13.3549 ± 0.0006 Å
• α: 90°
• β: 98.728 ± 0.005°
• γ: 90°
• Cell volume: 1321.63 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No