Information card for entry 7107151

Structure parameters

• Formula: C84 H120 Fe2 K2 N6 O16 P4
• Calculated formula: C84 H120 Fe2 K2 N6 O16 P4
• SMILES: C1(=O)[c]23p4[c]5([c]6([c]2(C)[Fe]27893456[c]3([c]9([c]8([c]7([c]23C)C)C)C)C)C)C(=O)c2[p-]c(C(=O)[c]34p5[c]6([c]7([c]3(C)[Fe]389%104567[c]4([c]%10([c]9([c]8([c]34C)C)C)C)C)C)C(=O)c3[p-]c1c(c3C)C)c(c2C)C.[K]12345([N]#CC)([N]#CC)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.N#CC.[K]12345([N]#CC)([N]#CC)[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: 13.995 ± 0.001 Å
• b: 14.05 ± 0.001 Å
• c: 14.447 ± 0.001 Å
• α: 108.305 ± 0.001°
• β: 106.23 ± 0.001°
• γ: 109.092 ± 0.001°
• Cell volume: 2305.8 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No