Information card for entry 4502858

Structure parameters

• Formula: C57 H39 Br4 N O9
• Calculated formula: C57 H39 Br4 N O9
• SMILES: Brc1cc(C(=O)Oc2ccc(/C(=C(\c3ccc(cc3)OC(=O)c3cc(Br)ccc3)c3ccc(cc3)OC(=O)c3cc(Br)ccc3)c3ccc(cc3)OC(=O)c3cc(Br)ccc3)cc2)ccc1.O=CN(C)C
• 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: 11.3913 ± 0.0012 Å
• b: 14.9677 ± 0.0016 Å
• c: 29.896 ± 0.003 Å
• α: 90°
• β: 93.341 ± 0.005°
• γ: 90°
• Cell volume: 5088.7 ± 0.9 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• 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: 0.106
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No