Information card for entry 7038660

Structure parameters

• Formula: C17 H16 F3 Fe N3 O
• Calculated formula: C17 H16 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)c1cn(C)nc1C(F)(F)F
• 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: 10.3579 ± 0.0002 Å
• b: 8.72054 ± 0.00014 Å
• c: 36.8998 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3333.03 ± 0.1 ų
• Cell temperature: 183 ± 1 K
• Ambient diffraction temperature: 183 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No