Information card for entry 7107152

Structure parameters

• Formula: C63 H87 Fe K2 N2 O16 P3
• Calculated formula: C63 H87 Fe K2 N2 O16 P3
• SMILES: [Fe]12345678(P9[C]%101=[C]2([C]3(=[C]49C(=O)C1=PC(C(=C1C)C)=C([O-])c1nc(ccc1)C(O[K]12349[O]%11CC[O]1CC[O]2CC[O]3CC[O]4CC[O]9CC%11)=C1P=C(C(=C1C)C)C%10=O)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.N#CC
• Title of publication: Stepwise syntheses of tri- and tetraphosphaporphyrinogens
• Authors of publication: Duncan Carmichael; Aurelie Escalle-Lewis; Xavier Le Goff; Gilles Frison; Eric Muller
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 302 - 304
• a: 17.606 ± 0.001 Å
• b: 16.733 ± 0.001 Å
• c: 27.421 ± 0.001 Å
• α: 90°
• β: 125.457 ± 0.002°
• γ: 90°
• Cell volume: 6580.2 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1279
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No