Information card for entry 7062441

Structure parameters

• Formula: C28 H16 Fe N12 Ni O2
• Calculated formula: C28 H16 Fe N12 Ni O2
• Title of publication: Modulation of the spin transition in 2D Hofmann frameworks via π⋯π stacking between the axial 2,5-dipyridyl-1,3,4-oxadiazoles
• Authors of publication: Feng, Zhe; Ling, Jie-Jie; Song, Huijie; Zhu, Dunru
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 21
• Pages of publication: 10162 - 10168
• a: 6.898 ± 0.003 Å
• b: 7.436 ± 0.004 Å
• c: 13.424 ± 0.007 Å
• α: 98.963 ± 0.005°
• β: 92.418 ± 0.006°
• γ: 90.299 ± 0.006°
• Cell volume: 679.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No