Information card for entry 4511807

Structure parameters

• Formula: C20 H13 Cl F6 Fe O2
• Calculated formula: C20 H13 Cl F6 Fe O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]6[cH]3[cH]19)C(O)(C(F)(F)F)C(F)(F)F)[c]1([cH]2[cH]5[cH]8[cH]71)C(=O)c1c(Cl)cccc1
• 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: 12.18 ± 0.017 Å
• b: 12.254 ± 0.017 Å
• c: 12.875 ± 0.018 Å
• α: 90°
• β: 99.925 ± 0.019°
• γ: 90°
• Cell volume: 1893 ± 5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No