Information card for entry 4001230

Structure parameters

• Common name: phen:1,4-tfbb 2/1
• Chemical name: phenazine:1,4-dibromotetrafluorobenzene 2/1
• Formula: C30 H16 Br2 F4 N2
• Calculated formula: C30 H16 Br2 F4 N4
• SMILES: c1ccc2c(c1)nc1c(n2)cccc1.c1ccc2c(c1)nc1c(n2)cccc1.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: 5.6897 ± 0.0001 Å
• b: 13.6631 ± 0.0003 Å
• c: 16.5159 ± 0.0004 Å
• α: 90°
• β: 99.566 ± 0.001°
• γ: 90°
• Cell volume: 1266.08 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No