Information card for entry 1564483

Structure parameters

• Formula: C43 H40 N8 Ni O3 S2
• Calculated formula: C43 H40 N8 Ni O3 S2
• SMILES: [Ni]123([n]4ccccc4C(=[N]1N=C(c1ccccc1)C(=N[N]2=C(c1ccccc1)c1[n]3cccc1)c1ccccc1)c1ccccc1)(N=C=S)N=C=S.OC.OC.OC
• Title of publication: New metal chelate constructed from Ni(NCS)2 and 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane
• Authors of publication: Mahmoudi, Ghodrat; Zangrando, Ennio; Frontera, Antonio; Gurbanov, Atash V.; Safin, Damir A.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 509
• Pages of publication: 119707
• a: 14.8071 ± 0.0007 Å
• b: 9.117 ± 0.0004 Å
• c: 31.0718 ± 0.0015 Å
• α: 90°
• β: 100.694 ± 0.003°
• γ: 90°
• Cell volume: 4121.7 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No