Information card for entry 1565499

Structure parameters

• Formula: C28 H31 N3 Ni O
• Calculated formula: C28 H31 N3 Ni O
• SMILES: [Ni]123Nc4c(C=[N]2c2c(C=[N]3c3c(O1)c(C(C)(C)C)cc(C(C)(C)C)c3)cccc2)cccc4
• Title of publication: Synthesis, characterization and study on the dissimilar reactivity of a Ni(II)-bis(iminosemiquinone) complex core to ligand-appended hemilabile –CH2OH and –CH2NH2 units
• Authors of publication: Sarkar, Prasenjit; Ghorai, Samir; Chandra Paul, Ganesh; Khannam, Mahmuda; Barman, Surajit; Mukherjee, Chandan
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 502
• Pages of publication: 119340
• a: 25.81 ± 0.002 Å
• b: 6.9366 ± 0.0006 Å
• c: 28.778 ± 0.003 Å
• α: 90°
• β: 96.065 ± 0.008°
• γ: 90°
• Cell volume: 5123.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No