Information card for entry 7107150

Structure parameters

• Formula: C60 H84 Fe2 O4 P4 Si2
• Calculated formula: C60 H84 Fe2 O4 P4 Si2
• SMILES: [Fe]12345678(P9[C]%104=[C]3([C]2(=[C]19C(=O)C1=C(C(=C(P1C(=O)[C]12P3[Fe]49%11%12%13%141([C]3(=[C]4([C]=29C)C)C(=O)P1C(=C(C(=C1[Si](C)(C)C(C)(C)C)C)C)C%10=O)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)[Si](C)(C)C(C)(C)C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• 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: 23.209 ± 0.001 Å
• b: 25.099 ± 0.001 Å
• c: 20.61 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12005.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No