Information card for entry 7152642

Structure parameters

• Common name: 5,10,15,20-tetratolyl-2-aza-3,21-bis(diphenylphosphoryl)-21- carbaporphiryn 3.25 dichloromethane solvate
• Chemical name: 5,10,15,20-tetratolyl-2-aza-3,21-bis(diphenylphosphoryl)-21-carbaporphiryn 3.25 dichloromethane solvate
• Formula: C75.25 H62.5 Cl6.5 N4 O2 P2
• Calculated formula: C74 H60 Cl4 N4 O2 P2
• SMILES: P(=O)(c1c2nc(P(=O)(c3ccccc3)c3ccccc3)c1=C(c1[nH]c(cc1)C(=c1[nH]c(cc1)=C(c1nc(cc1)=C2c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)(c1ccccc1)c1ccccc1.C(Cl)Cl.ClCCl
• 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: 15.2071 ± 0.0006 Å
• b: 31.4686 ± 0.0013 Å
• c: 15.2236 ± 0.0006 Å
• α: 90°
• β: 97.554 ± 0.004°
• γ: 90°
• Cell volume: 7222 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.211
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No