Information card for entry 7127704

Structure parameters

• Formula: C81 H78 As4 Cl2 O8
• Calculated formula: C81 H78 As4 Cl2 O8
• Title of publication: Dibenzoarsacrowns: an experimental and computational study on the coordination behaviors.
• Authors of publication: Sumida, Akifumi; Kobayashi, Ryosuke; Yumura, Takashi; Imoto, Hiroaki; Naka, Kensuke
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 16
• Pages of publication: 2013 - 2016
• a: 22.1368 ± 0.001 Å
• b: 7.4077 ± 0.0003 Å
• c: 21.7648 ± 0.0008 Å
• α: 90°
• β: 90.278 ± 0.004°
• γ: 90°
• Cell volume: 3569 ± 0.3 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No