Information card for entry 4344151

Structure parameters

• Formula: C196 H103 F60 N26 Ni3
• Calculated formula: C196 H103 F60 N26 Ni3
• Title of publication: Coordination-Induced Spin-State Switching with Nickel Chlorin and Nickel Isobacteriochlorin.
• Authors of publication: Dommaschk, Marcel; Thoms, Vanessa; Schütt, Christian; Näther, Christian; Puttreddy, Rakesh; Rissanen, Kari; Herges, Rainer
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9390 - 9392
• a: 20.4208 ± 0.0003 Å
• b: 16.22196 ± 0.00018 Å
• c: 26.4999 ± 0.0004 Å
• α: 90°
• β: 94.1895 ± 0.0013°
• γ: 90°
• Cell volume: 8755 ± 0.2 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No