Information card for entry 7122560

Structure parameters

• Formula: C60 H54 B4 F16 Fe2 N24 O6
• Calculated formula: C60 H54 B3.9996 F15.999 Fe2 N24 O6
• Title of publication: A supramolecular porous material comprising Fe(ii) mesocates.
• Authors of publication: Wilson, Benjamin H.; Scott, Hayley S.; Qazvini, Omid T.; Telfer, Shane G.; Mathonière, Corine; Clérac, Rodolphe; Kruger, Paul E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 95
• Pages of publication: 13391 - 13394
• a: 14.3872 ± 0.0003 Å
• b: 14.3872 ± 0.0003 Å
• c: 24.9442 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4471.5 ± 0.15 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2683
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No