Information card for entry 7047604

Structure parameters

• Formula: C80 H144 Cr8 F8 I0.52 O32
• Calculated formula: C80 H144 Cr8 F8 I0.5238 O32
• Title of publication: Binding of halogens by a Cr₈ metallacrown.
• Authors of publication: Sava, Daniel Florin; Zheng, Nan; Vitórica-Yrezábal, Iñigo J; Timco, Grigore A.; Winpenny, Richard E. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 13771 - 13775
• a: 34.6995 ± 0.0009 Å
• b: 16.5534 ± 0.0003 Å
• c: 44.5351 ± 0.0013 Å
• α: 90°
• β: 111.281 ± 0.003°
• γ: 90°
• Cell volume: 23836.4 ± 1.1 ų
• Cell temperature: 198.94 ± 0.1 K
• Ambient diffraction temperature: 198.94 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No