Information card for entry 4318879

Structure parameters

• Formula: C5.08 H8.63 F1.52 K0.25 N0.51 O1.27 P0.25
• Calculated formula: C5.07937 H8.63492 F1.52381 K0.253968 N0.507937 O1.26984 P0.253968
• Title of publication: "ortho-Wurster's Crowns": Synthesis and Properties of a Novel Phenylenediamine-Based Redox-Active Macrocyclic Ligand
• Authors of publication: John W. Sibert; Philip B. Forshee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5928 - 5930
• a: 18.912 ± 0.004 Å
• b: 18.447 ± 0.004 Å
• c: 30.856 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10765 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections: 0.22
• Weighted residual factors for significantly intense reflections: 0.1947
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No