Information card for entry 2243017

Structure parameters

• Common name: Scr-S-Hair-Clip-Porphyrin
• Chemical name: (15,20-Bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(pyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II) dichloromethane hemisolvate
• Formula: C63.5 H32 Cl F10 N5 Ni S2
• Calculated formula: C63.5 H32 Cl F10 N5 Ni S2
• Title of publication: Crystal structure of (15,20-bis(2,3,4,5,6-pentafluorophenyl)-5,10-{(pyridine-3,5-diyl)bis[(sulfanediylmethylene)[1,1'-biphenyl]-4',2-diyl]}porphyrinato)nickel(II) dichloromethane <i>x</i>-solvate (<i>x</i> > 1/2) showing a rare CN5 coordination
• Authors of publication: Gutzeit, Florian; Näther, Christian; Herges, Rainer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1180 - 1184
• a: 14.0919 ± 0.0003 Å
• b: 22.0127 ± 0.0004 Å
• c: 17.9648 ± 0.0003 Å
• α: 90°
• β: 93.95 ± 0.001°
• γ: 90°
• Cell volume: 5559.46 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes