Information card for entry 1551478

Structure parameters

• Chemical name: tris(iso-nicotinoyl)cyclotriguaiacyclene copper bromide
• Formula: C266 H240 Br12 Cu6 N18 O63 S7
• Calculated formula: C266 H240 Br12 Cu6 N18 O63 S7
• Title of publication: An infinite chainmail of M6L6 metallacycles featuring multiple Borromean links
• Authors of publication: Flora L. Thorp-Greenwood; Alexander N. Kulak; Michaele J. Hardie
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 526 - 531
• a: 38.1839 ± 0.0002 Å
• b: 38.1839 ± 0.0002 Å
• c: 57.9645 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 73190.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.3568
• Weighted residual factors for all reflections included in the refinement: 0.3698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.808
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No