Information card for entry 2244014

Structure parameters

• Chemical name: {4-Bromo-2-[({<i>N</i>'-[(2-oxidobenzylidene)amino]carbamimidoyl}imino)methyl]phenolato}nickel(II) <i>N</i>,<i>N</i>-dimethylformamide monosolvate monohydrate
• Formula: C18 H20 Br N5 Ni O4
• Calculated formula: C18 H20 Br N5 Ni O4
• SMILES: [Ni]123[N](C(=N[N]2=Cc2c(O1)cccc2)N)=Cc1c(O3)ccc(Br)c1.CN(C)C=O.O
• Title of publication: Ni^II^ molecular complex with a tetradentate aminoguanidine-derived Schiff base ligand: structural, spectroscopic and electrochemical studies and photoelectric response
• Authors of publication: Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Studzinsky, Sergey L.; Skelton, Brian W.; Vasyliev, Georgii S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 8.3057 ± 0.0004 Å
• b: 9.23 ± 0.0004 Å
• c: 14.397 ± 0.0007 Å
• α: 95.338 ± 0.004°
• β: 104.493 ± 0.004°
• γ: 112.592 ± 0.005°
• Cell volume: 964.23 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes