Information card for entry 4064762

Structure parameters

• Formula: C11 H4 Br F4 N
• Calculated formula: C11 H4 Br F4 N
• SMILES: c1(c(c(c(c2ccncc2)c(c1F)F)F)F)Br
• Title of publication: Design and Synthesis of Polytopic Metalloligands Based on Fluoroaryl Gold(I) Organometallic Compounds
• Authors of publication: Ferrer, Montserrat; Gutiérrez, Albert; Mounir, Mounia; Rodríguez, Laura; Rossell, Oriol; Font-Bardia, Mercè; Gómez-Sal, Pilar; Martín, Avelino; Solans, Xavier
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 3419
• a: 7.809 ± 0.0004 Å
• b: 10.7469 ± 0.0015 Å
• c: 11.8262 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 992.48 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P c n b
• Hall space group symbol: -P 2b 2ac
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No