Information card for entry 7120551

Structure parameters

• Formula: C69 H45 F10 I5 O3 P3
• Calculated formula: C69 H45 F10 I5 O3 P3
• Title of publication: A Kinetic Study of Mechanochemical Halogen Bond Formation by In-situ 31P Solid-State NMR Spectroscopy
• Authors of publication: Xu, Yijue; Champion, Lysiane; Gabidullin, Bulat; Bryce, David L.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.4755 ± 0.0008 Å
• b: 18.629 ± 0.0018 Å
• c: 21.907 ± 0.002 Å
• α: 82.08 ± 0.001°
• β: 78.944 ± 0.001°
• γ: 80.992 ± 0.001°
• Cell volume: 3332 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No