Information card for entry 4502264

Structure parameters

• Formula: C27 H15 Br3 O6
• Calculated formula: C27 H15 Br3 O6
• SMILES: Brc1ccc(C(=O)Oc2cc(OC(=O)c3ccc(Br)cc3)cc(OC(=O)c3ccc(Br)cc3)c2)cc1
• Title of publication: Examination of Halogen Bonding Interactions in Electronically Distinct but Structurally Related Tris(haloarenes)
• Authors of publication: Pigge, F. Christopher; Vangala, Venu R.; Swenson, Dale C.; Rath, Nigam P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 224
• a: 3.8321 ± 0.0005 Å
• b: 27.975 ± 0.003 Å
• c: 23.031 ± 0.003 Å
• α: 90°
• β: 90.108 ± 0.006°
• γ: 90°
• Cell volume: 2469 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1882
• Residual factor for significantly intense reflections: 0.1618
• Weighted residual factors for significantly intense reflections: 0.3622
• Weighted residual factors for all reflections included in the refinement: 0.3691
• Goodness-of-fit parameter for all reflections included in the refinement: 2.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No