Information card for entry 1515272

Structure parameters

• Formula: C74.5 H22.25 Cl3.25 F24 N5 O P
• Calculated formula: C74.5 H22.25 Cl3.25 F24 N5 O 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.c1(ccccc1)Cl.c1(ccccc1)Cl.c1(ccccc1)Cl.c1ccccc1Cl
• 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: 29.5322 ± 0.0005 Å
• b: 10.3705 ± 0.0002 Å
• c: 41.5808 ± 0.0008 Å
• α: 90°
• β: 99.1602 ± 0.0008°
• γ: 90°
• Cell volume: 12572.3 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2551
• Weighted residual factors for all reflections included in the refinement: 0.2961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No