Information card for entry 7214599

Structure parameters

• Formula: C38 H64 Cl2 N4 Ni O4 S6
• Calculated formula: C38 H64 Cl2 N4 Ni O4 S6
• SMILES: [N+](CCC)(CCC)(CCC)CCC.C1(=NS(=O)(=O)c2ccc(cc2)Cl)S[Ni]2(S1)SC(=NS(=O)(=O)c1ccc(cc1)Cl)S2.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: Self assembly of homoleptic Ni(ii) dithiocarbamates and dithiocarbimates via Ni⋯H‒C anagostic and C‒H⋯π (chelate) interactions
• Authors of publication: Singh, Santosh K.; Drew, Michael G. B.; Singh, Nanhai
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 10255
• a: 7.9767 ± 0.0008 Å
• b: 19.507 ± 0.002 Å
• c: 15.317 ± 0.002 Å
• α: 90°
• β: 91.905 ± 0.009°
• γ: 90°
• Cell volume: 2382 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1596
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No