Information card for entry 7110189

Structure parameters

• Chemical name: Bis{Methanol(10,15,20-triphenylporphyrinato-5- yl)zinc(II)}sulfide
• Formula: C79.5 H56 N8 O2.5 S Zn2
• Calculated formula: C79.5 H56 N8 O2.5 S Zn2
• Title of publication: From thioether substituted porphyrins to sulfur linked porphyrin dimers: an unusual S/NΑr via thiolate displacement?
• Authors of publication: Aoife A. Ryan; Shane Plunkett; Aoife Casey; Thomas McCabe; Mathias O. Senge
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 353
• a: 12.2362 ± 0.0006 Å
• b: 15.0184 ± 0.0007 Å
• c: 17.9322 ± 0.0009 Å
• α: 99.999 ± 0.001°
• β: 103.404 ± 0.001°
• γ: 93.376 ± 0.001°
• Cell volume: 3140 ± 0.3 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No