Information card for entry 2023199

Structure parameters

• Chemical name: 2-Methyl-1,4-phenylene bis(3,5-dibromobenzoate)
• Formula: C21 H12 Br4 O4
• Calculated formula: C21 H12 Br4 O4
• Title of publication: Crystal and molecular structure of 2-methyl-1,4-phenylene bis(3,5-dibromobenzoate)
• Authors of publication: Weeks, Nathan J.; Lauer, Moira K.; Balaich, Gary J.; Iacono, Scott T.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 3.8875 ± 0.0001 Å
• b: 9.3118 ± 0.0002 Å
• c: 14.7772 ± 0.0003 Å
• α: 104.228 ± 0.002°
• β: 93.211 ± 0.002°
• γ: 98.219 ± 0.002°
• Cell volume: 510.87 ± 0.02 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0194
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No