Information card for entry 7128151

Structure parameters

• Formula: C4 H12 Cl3 F4 N
• Calculated formula: C4 H12 Cl3 F4 N
• Title of publication: Non-classical polyinterhalides of chlorine monofluoride: experimental and theoretical characterization of [F(ClF)₃]<sup/>.
• Authors of publication: Pröhm, Patrick; Schwarze, Nico; Müller, Carsten; Steinhauer, Simon; Beckers, Helmut; Rupf, Susanne M.; Riedel, Sebastian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 39
• Pages of publication: 4843 - 4846
• a: 11.8381 ± 0.0002 Å
• b: 10.0385 ± 0.0002 Å
• c: 9.3211 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1107.69 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No