Information card for entry 7152644

Structure parameters

• Chemical name: 5,10,15,20-tetratolyl-2-aza-21-diphenylthiophosphoryl-21-carbaporphiryn 2.6 dichloromethane solvate
• Formula: C122.58 H99.16 Cl5.16 N8 P2 S2
• Calculated formula: C122.581 H99.162 Cl5.162 N8 P2 S2
• Title of publication: Regioselective phosphorylation and thiophosphorylation of N-confused porphyrin: a route to hybrid carbaporphyrinoids.
• Authors of publication: Grzegorzek, Norbert; Latos-Grażyński, Lechosław; Szterenberg, Ludmiła
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 40
• Pages of publication: 8064 - 8075
• a: 14.482 ± 0.003 Å
• b: 13.25 ± 0.003 Å
• c: 29.776 ± 0.007 Å
• α: 90°
• β: 116.67 ± 0.03°
• γ: 90°
• Cell volume: 5106 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No