Information card for entry 1508159

Structure parameters

• Chemical name: 2,5-dihexyloxy-1,4-dibromobenzene
• Formula: C18 H28 Br2 O2
• Calculated formula: C18 H28 Br2 O2
• SMILES: Brc1cc(OCCCCCC)c(Br)cc1OCCCCCC
• Title of publication: Activating efficient phosphorescence from purely organic materials by crystal design.
• Authors of publication: Bolton, Onas; Lee, Kangwon; Kim, Hyong-Jun; Lin, Kevin Y.; Kim, Jinsang
• Journal of publication: Nature chemistry
• Year of publication: 2011
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 205 - 210
• a: 6.8032 ± 0.001 Å
• b: 8.117 ± 0.003 Å
• c: 9.659 ± 0.003 Å
• α: 108.27 ± 0.03°
• β: 106.91 ± 0.03°
• γ: 96.94 ± 0.02°
• Cell volume: 471.2 ± 0.3 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.0213
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No