Information card for entry 7038661

Structure parameters

• Formula: C23 H19 Cl3 F3 Fe N3 O
• Calculated formula: C22 H18 F3 Fe N3 O
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)CNC(=O)c1c(C(F)(F)F)nn(c1)c1ccccc1
• 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: 10.6241 ± 0.0002 Å
• b: 15.1983 ± 0.0004 Å
• c: 29.6784 ± 0.0007 Å
• α: 90°
• β: 90.352 ± 0.002°
• γ: 90°
• Cell volume: 4792.03 ± 0.19 ų
• Cell temperature: 183 ± 1 K
• Ambient diffraction temperature: 183 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No