Information card for entry 4344148

Structure parameters

• Formula: C44 H8 F20 N4 Ni
• Calculated formula: C44 H8 F20 N4 Ni
• SMILES: c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c([n]2[Ni]([n]56)(n34)n78)cc1)c1c(F)c(c(F)c(F)c1F)F)c1c(c(c(F)c(F)c1F)F)F)c1c(c(c(F)c(F)c1F)F)F)c1c(c(c(F)c(F)c1F)F)F
• 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: 15.4077 ± 0.0006 Å
• b: 15.4077 ± 0.0006 Å
• c: 15.3877 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3653 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No