Information card for entry 4510360

Structure parameters

• Formula: C20 H23 F6 Fe N2 O3 S2
• Calculated formula: C20 H23 F6 Fe N2 O3 S2
• SMILES: C1(=Cc2[n](c(c(C)s2)C)[Fe]2([n]3c(C=C(C(F)(F)F)O2)sc(c3C)C)(O1)OC(C)(C)C)C(F)(F)F
• Title of publication: Monomeric Iron Heteroarylalkenolates: Structural Design Concepts and Investigations on Their Application in Chemical Vapor Deposition
• Authors of publication: Fornalczyk, Gregor; Valldor, Martin; Mathur, Sanjay
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1811
• a: 8.1848 ± 0.0013 Å
• b: 10.8195 ± 0.0017 Å
• c: 14.7741 ± 0.0019 Å
• α: 76.019 ± 0.017°
• β: 86.053 ± 0.018°
• γ: 70.005 ± 0.017°
• Cell volume: 1192.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No