Information card for entry 7121446

Structure parameters

• Formula: C57 H27.5 F12 Fe I6 N6 O6.25
• Calculated formula: C57 H27 F12 Fe I6 N6 O6.25
• Title of publication: A three-dimensional cubic halogen-bonded network.
• Authors of publication: Pfrunder, Michael C.; Brock, Aidan J.; Brown, Joshua J.; Grosjean, Arnaud; Ward, John; McMurtrie, John C.; Clegg, Jack K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 32
• Pages of publication: 3974 - 3976
• a: 17.9257 ± 0.0002 Å
• b: 19.9161 ± 0.0003 Å
• c: 18.7188 ± 0.0002 Å
• α: 90°
• β: 112.635 ± 0.002°
• γ: 90°
• Cell volume: 6168.06 ± 0.16 ų
• Cell temperature: 99.8 ± 0.3 K
• Ambient diffraction temperature: 99.8 ± 0.3 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No