Information card for entry 7113044

Structure parameters

• Formula: C26 H16 Br I3 O2
• Calculated formula: C26 H16 Br I3 O2
• SMILES: Ic1c2cc(Br)cc1c1ccccc1COc1cc(I)c(OCc3ccccc23)cc1I
• Title of publication: Interchromophore orientation scaffolding by m-terphenyl oxacyclophanes.
• Authors of publication: Mangalum, Anshuman; Morgan, Brad P.; Hanley, Jessica M.; Jecen, Kristine M.; McGill, Charles J.; Robertson, Grant A.; Smith, Rhett C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 28
• Pages of publication: 5136 - 5138
• a: 10.633 ± 0.002 Å
• b: 14.065 ± 0.003 Å
• c: 32.946 ± 0.007 Å
• α: 90°
• β: 94.61 ± 0.03°
• γ: 90°
• Cell volume: 4911.2 ± 1.8 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No