Information card for entry 2011713

Structure parameters

• Chemical name: 3,6,9,16,19,22-Hexa-azatricyclo[22.2.2.2^11,14^]triconta- 1(26),11(29),12,14(30),24,27-hexaene‒3,5-dinitrobenzoic acid‒methanol (1/4/2)
• Formula: C54 H62 N14 O26
• Calculated formula: C54 H62 N14 O26
• Title of publication: A hydrogen-bonded adduct containing seven-component supramolecular aggregates
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 88 - 91
• a: 24.6342 ± 0.0007 Å
• b: 11.7501 ± 0.0002 Å
• c: 21.4967 ± 0.0007 Å
• α: 90°
• β: 102.397 ± 0.001°
• γ: 90°
• Cell volume: 6077.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No