Information card for entry 2240019

Structure parameters

• Chemical name: 3-{1'-[3,5-Bis(trifluoromethyl)phenyl]-1,1'-ferrocenediyl}-4-bromothiophene
• Formula: C22 H13 Br F6 Fe S
• Calculated formula: C22 H13 Br F6 Fe S
• Title of publication: Crystal structure of 3-(1'-(3,5-bis(trifluoromethyl)phenyl)-1,1'-ferrocenediyl)-4-bromothiophene
• Authors of publication: Poppitz, Elisabeth A.; Korb, Marcus; Lang, Heinrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 238 - 241
• a: 18.056 ± 0.005 Å
• b: 10.294 ± 0.005 Å
• c: 21.451 ± 0.005 Å
• α: 90°
• β: 93.268 ± 0.005°
• γ: 90°
• Cell volume: 3981 ± 2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes