Information card for entry 2243112

Structure parameters

• Chemical name: (15,20-Bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(4-methylpyridine-3,5-diyl)\ bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II) dichloromethane solvate
• Formula: C64 H33 F10 N5 Ni S2
• Calculated formula: C64 H33 F10 N5 Ni S2
• SMILES: [Ni]1234n5c6=C7c8[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c5cc6)c1c(cccc1)c1ccc(cc1)CSc1c[n]4cc(c1C)SCc1ccc(cc1)c1c7cccc1)cc2)c1c(c(c(c(c1F)F)F)F)F)cc3)c1c(c(c(c(c1F)F)F)F)F)cc8
• Title of publication: Crystal structure of (15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(4-methylpyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II) dichloromethane <i>x</i>-solvate (<i>x</i> > 1/2)
• Authors of publication: Gutzeit, Florian; Neumann, Tjorge; Näther, Christian; Herges, Rainer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1558 - 1563
• a: 12.6269 ± 0.0002 Å
• b: 18.0525 ± 0.0003 Å
• c: 24.9524 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5687.83 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes