Information card for entry 7124195

Structure parameters

• Formula: C174 H150 B3 N18 Ni3 O13
• Calculated formula: C174 H150 B3 N18 Ni3 O13
• Title of publication: Electronic and spin delocalization in a switchable trinuclear triphenylene trisemiquinone bridged Ni3 complex
• Authors of publication: Mallah, Talal; Wang, Yiting; Lambert, François; Riviere, Eric; Guillot, Régis; Herrero, Christian; Tissot, Antoine; Halime, Zakaria
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 14.2552 ± 0.0018 Å
• b: 17.287 ± 0.002 Å
• c: 32.407 ± 0.004 Å
• α: 94.408 ± 0.004°
• β: 101.051 ± 0.004°
• γ: 101.473 ± 0.004°
• Cell volume: 7626.3 ± 1.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.3463
• Residual factor for significantly intense reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.2658
• Weighted residual factors for all reflections included in the refinement: 0.3393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No