Information card for entry 4511810

Structure parameters

• Formula: C20 H12 Cl2 F6 Fe O2
• Calculated formula: C20 H12 Cl2 F6 Fe O2
• SMILES: [Fe]12345678([c]9(C(=O)c%10c(Cl)cccc%10Cl)[cH]4[cH]8[cH]3[cH]59)[cH]3[c]1([cH]2[cH]7[cH]63)C(O)(C(F)(F)F)C(F)(F)F
• Title of publication: Toward the Construction of 3D Dipeptide‒Metal Frameworks
• Authors of publication: Emami, Seyedali; Paz, Filipe A. Almeida; Mendes, Adélio; Gales, Luís
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4777
• a: 7.806 ± 0.005 Å
• b: 20.715 ± 0.012 Å
• c: 12.467 ± 0.007 Å
• α: 90°
• β: 94.56 ± 0.008°
• γ: 90°
• Cell volume: 2010 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No