Information card for entry 7035403

Structure parameters

• Formula: C21 H32 N4 Ni O S
• Calculated formula: C21 H32 N4 Ni O S
• SMILES: [Ni]123Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N]3C(C)C(=[N]2N=C(S1)NC)C
• Title of publication: Nickel(ii) radical complexes of thiosemicarbazone ligands appended by salicylidene, aminophenol and aminothiophenol moieties.
• Authors of publication: Kochem, Amélie; Gellon, Gisèle; Jarjayes, Olivier; Philouze, Christian; du Moulinet d'Hardemare, Amaury; van Gastel, Maurice; Thomas, Fabrice
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 28
• Pages of publication: 12743 - 12756
• a: 22.065 ± 0.004 Å
• b: 8.4 ± 0.005 Å
• c: 25.134 ± 0.006 Å
• α: 90°
• β: 96.984 ± 0.008°
• γ: 90°
• Cell volume: 4624 ± 3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1219
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No