Information card for entry 4344149

Structure parameters

• Formula: C69 H33 F20 N9 Ni
• Calculated formula: C54 H18 F20 N6 Ni
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Ni]([n]78)([n]1ccccc1)(n56)([n]34)[n]1ccccc1)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)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: 9.624 ± 0.0003 Å
• b: 12.9847 ± 0.0004 Å
• c: 13.0914 ± 0.0005 Å
• α: 106.463 ± 0.003°
• β: 101.692 ± 0.003°
• γ: 96.436 ± 0.003°
• Cell volume: 1511.1 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No