Information card for entry 4511811

Structure parameters

• Formula: C20 H11 Cl3 F6 Fe O2
• Calculated formula: C20 H11 Cl3 F6 Fe O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]3[cH]7[cH]29)C(O)(C(F)(F)F)C(F)(F)F)[c]1(C(=O)c2c(Cl)cc(Cl)cc2Cl)[cH]4[cH]6[cH]8[cH]51
• 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: 7.35 ± 0.004 Å
• b: 8.248 ± 0.005 Å
• c: 17.977 ± 0.01 Å
• α: 87.036 ± 0.016°
• β: 89.136 ± 0.016°
• γ: 71.771 ± 0.01°
• Cell volume: 1033.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0727
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1285
• 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