Information card for entry 7113045

Structure parameters

• Formula: C20 H12 Br5 I
• Calculated formula: C20 H12 Br5 I
• SMILES: Ic1c(cc(Br)cc1c1ccccc1C(Br)Br)c1c(C(Br)Br)cccc1
• 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: 10.327 ± 0.002 Å
• b: 10.367 ± 0.002 Å
• c: 11.47 ± 0.002 Å
• α: 68.3 ± 0.03°
• β: 75.05 ± 0.03°
• γ: 76.79 ± 0.03°
• Cell volume: 1090.1 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No