Information card for entry 7038662

Structure parameters

• Formula: C23 H20 F3 Fe N3 O2
• Calculated formula: C23 H20 F3 Fe N3 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CNC(=O)c1c(Oc2ccccc2)n(nc1C(F)(F)F)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Sedaxicenes: potential new antifungal ferrocene-based agents?
• Authors of publication: Rubbiani, R.; Blacque, O.; Gasser, G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6619 - 6626
• a: 9.4458 ± 0.0003 Å
• b: 10.352 ± 0.0004 Å
• c: 11.047 ± 0.0004 Å
• α: 96.727 ± 0.003°
• β: 102.651 ± 0.003°
• γ: 100.958 ± 0.003°
• Cell volume: 1020.45 ± 0.07 ų
• Cell temperature: 183 ± 1 K
• Ambient diffraction temperature: 183 ± 1 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: 0.0411
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No