Information card for entry 4001232

Structure parameters

• Chemical name: 1,4-dibromo-tetrafluorobenzene-acridine 1/2
• Formula: C32 H18 Br2 F4 N2
• Calculated formula: C32 H18 Br2 F4 N2
• SMILES: n1c2ccccc2cc2ccccc12.n1c2ccccc2cc2ccccc12.Fc1c(Br)c(F)c(c(c1F)Br)F
• Title of publication: Structural Equivalence of Br and I Halogen Bonds: A Route to Isostructural Materials with Controllable Properties
• Authors of publication: Cinčić, Dominik; Friščić, Tomislav; Jones, William
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 21
• Pages of publication: 6623
• a: 9.9607 ± 0.0002 Å
• b: 5.6734 ± 0.0001 Å
• c: 23.0529 ± 0.0003 Å
• α: 90°
• β: 91.118 ± 0.001°
• γ: 90°
• Cell volume: 1302.5 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No