Information card for entry 4342915

Structure parameters

• Formula: C28 H25 Cl6 Fe N2 Na2 O13
• Calculated formula: C28 H25 Cl6 Fe N2 Na2 O13
• SMILES: [Na+].[Na+].O=C1C(=C2C(=C(Cl)C1=O)O[Fe]13(O2)(OC2=C(Cl)C(=O)C(=O)C(=C2O1)Cl)OC1=C(Cl)C(=O)C(=O)C(=C1O3)Cl)Cl.C(=O)N(C)C.C(C)[N+](CC)(CC)C
• Title of publication: 2D and 3D Anilato-Based Heterometallic M(I)M(III) Lattices: The Missing Link.
• Authors of publication: Benmansour, Samia; Vallés-García, Cristina; Gómez-Claramunt, Patricia; Mínguez Espallargas, Guillermo; Gómez-García, Carlos J
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 5410 - 5418
• a: 12.7905 ± 0.0003 Å
• b: 25.9152 ± 0.0006 Å
• c: 10.6329 ± 0.0002 Å
• α: 90°
• β: 92.472 ± 0.002°
• γ: 90°
• Cell volume: 3521.19 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No