Information card for entry 7060110

Structure parameters

• Formula: C22 H18 F Fe N3 O2
• Calculated formula: C22 H18 F Fe N3 O2
• Title of publication: Regorafenib analogues and their ferrocenic counterparts: synthesis and biological evaluation
• Authors of publication: Wilde, Myron; Arzur, Danielle; Baratte, Blandine; Lefebvre, Dorian; Robert, Thomas; Roisnel, Thierry; Le Jossic-Corcos, Catherine; Bach, Stéphane; Corcos, Laurent; Erb, William
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19723 - 19733
• a: 11.2927 ± 0.0011 Å
• b: 13.7746 ± 0.0014 Å
• c: 14.1675 ± 0.0015 Å
• α: 65.688 ± 0.003°
• β: 68.371 ± 0.004°
• γ: 88.915 ± 0.004°
• Cell volume: 1843.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No