Information card for entry 7220682

Structure parameters

• Formula: C29 H28 Cl N5 Ni O5 S
• Calculated formula: C29 H28 Cl N5 Ni O5 S
• SMILES: [Ni]123([n]4c(cccc4)C(=[N]1CC[N]2(C)C)c1ccccc1)([n]1ccccc1C(=[O]3)c1ccccc1)N=C=S.Cl(=O)(=O)(=O)[O-]
• Title of publication: Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand
• Authors of publication: Chakraborty, Prateeti; Purkait, Suranjana; Mondal, Sandip; Bauzá, Antonio; Frontera, Antonio; Massera, Chiara; Das, Debasis
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 25
• Pages of publication: 4680
• a: 10.5195 ± 0.0006 Å
• b: 12.7921 ± 0.0007 Å
• c: 13.6828 ± 0.0008 Å
• α: 62.887 ± 0.002°
• β: 68.064 ± 0.002°
• γ: 87.976 ± 0.003°
• Cell volume: 1499.82 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No