Information card for entry 7152645

Structure parameters

• Chemical name: 5,10,15,20-Tetratolyl-2-aza-21-carbaporphiryno-21-diphenylphosphinodithioate
• Formula: C60 H47 N4 P S2
• Calculated formula: C60 H47 N4 P S2
• SMILES: S(P(=S)(c1ccccc1)c1ccccc1)c1c2ncc1=C(c1ccc(C)cc1)c1[nH]c(cc1)C(c1ccc(cc1)C)=c1nc(cc1)C(c1ccc(cc1)C)=c1[nH]c(=C2c2ccc(C)cc2)cc1
• 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: 14.678 ± 0.004 Å
• b: 15.687 ± 0.004 Å
• c: 20.796 ± 0.006 Å
• α: 90°
• β: 100.53 ± 0.03°
• γ: 90°
• Cell volume: 4708 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No