Information card for entry 1515274

Structure parameters

• Formula: C57.75 H11 Cl3 F24 N6 O1.5 P
• Calculated formula: C57.749 H11 Cl2.996 F24 N6 O1.502 P
• SMILES: c12ccc3C(=C4CCC5=C(c6c(c7c(=C(c8ccc9c(c%10c(c7c7c1c1c(c(c(c(c1n%107)F)F)F)F)n89)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)n6)P(=O)(n23)N45)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.ClC(Cl)(Cl)Cl.O.C(#N)C
• Title of publication: Phosphorus complexes of a triply-fused [24]pentaphyrin
• Authors of publication: Higashino, Tomohiro; Osuka, Atsuhiro
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 103
• a: 10.1849 ± 0.0005 Å
• b: 14.9773 ± 0.0008 Å
• c: 17.6759 ± 0.001 Å
• α: 85.568 ± 0.003°
• β: 88.271 ± 0.003°
• γ: 76.766 ± 0.003°
• Cell volume: 2616.7 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.1922
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.2902
• Weighted residual factors for all reflections included in the refinement: 0.3747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No