Information card for entry 7150315

Structure parameters

• Formula: C81 H52 Br12 N6 O0.5
• Calculated formula: C81 H51 Br12 N6 O0.5
• Title of publication: Pi-halogen dimer interactions and the inclusion chemistry of a new tetrahalo aryl host.
• Authors of publication: Rahman, A Noman M M; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 175 - 182
• a: 13.144 ± 0.007 Å
• b: 13.939 ± 0.006 Å
• c: 20.671 ± 0.009 Å
• α: 79.67 ± 0.03°
• β: 81.27 ± 0.02°
• γ: 80.1 ± 0.02°
• Cell volume: 3642 ± 3 ų
• Cell temperature: 294 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.51
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No