Information card for entry 1559431

Structure parameters

• Formula: C20 H15 N3 Ni O3
• Calculated formula: C20 H15 N3 Ni O3
• SMILES: [Ni]12(N(=O)=O)Oc3c(C=[N]1c1c4[n]2cccc4ccc1)ccc1ccccc31
• Title of publication: Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials
• Authors of publication: Kutniewska, Sylwia E.; Krówczyński, Adam; Kamiński, Radosław; Jarzembska, Katarzyna N.; Pillet, Sébastien; Wenger, Emmanuel; Schaniel, Dominik
• Journal of publication: IUCrJ
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 6
• a: 14.893 ± 0.0006 Å
• b: 14.893 ± 0.0006 Å
• c: 29.829 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6616.1 ± 0.5 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2251
• Weighted residual factors for all reflections included in the refinement: 0.2272
• Goodness-of-fit parameter for significantly intense reflections: 4.76
• Goodness-of-fit parameter for all reflections included in the refinement: 4.4
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No