Information card for entry 4502860

Structure parameters

• Formula: C54 H32 Br4 O8
• Calculated formula: C54 H32 Br4 O8
• SMILES: Brc1c(C(=O)Oc2ccc(/C(=C(\c3ccc(cc3)OC(=O)c3c(Br)cccc3)c3ccc(cc3)OC(=O)c3c(Br)cccc3)c3ccc(cc3)OC(=O)c3c(Br)cccc3)cc2)cccc1
• Title of publication: Influence of Halogen Bonding Interactions in Crystalline Networks of Tetraarylethylene Halobenzoyl Esters
• Authors of publication: Kapadia, Pradeep P.; Swenson, Dale C.; Pigge, F. Christopher
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 698
• a: 22.073 ± 0.003 Å
• b: 8.6817 ± 0.001 Å
• c: 23.886 ± 0.003 Å
• α: 90°
• β: 94.603 ± 0.005°
• γ: 90°
• Cell volume: 4562.5 ± 1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No