Information card for entry 8105276

Structure parameters

• Formula: C22 H14 N4 Ni O2
• Calculated formula: C22 H14 N4 Ni O2
• SMILES: [Ni]123[N]4=Cc5c(N2C(=O)C(=O)N3c2c(C=[N]1c1c4cccc1)cccc2)cccc5
• Title of publication: The crystal structure of (2,3-dioxo-5,6:13,14-dibenzo-9,10-benzo-1,4,8,11-7, 11-diene-κ4 N,N′,N′′,N′′′)-nickel(II), Ni(C22H14N4O2)
• Authors of publication: Shi, Xiao-Ming; Xiao, Li-Na; Peng, Peng; Zhang, Jie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 747 - 749
• a: 4.2387 ± 0.0005 Å
• b: 18.724 ± 0.002 Å
• c: 10.7345 ± 0.0013 Å
• α: 90°
• β: 97.751 ± 0.004°
• γ: 90°
• Cell volume: 844.16 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No