Information card for entry 4342914

Structure parameters

• Formula: C64 H54 Cl6 Fe K N2 O14 P2
• Calculated formula: C64 H54 Cl6 Fe K N2 O14 P2
• SMILES: [Fe]123(OC4=C(Cl)C(=O)C(=O)C(=C4O1)Cl)(OC1=C(Cl)C(=O)C(=O)C(=C1O2)Cl)OC1=C(Cl)C(=O)C(=O)C(=C1O3)Cl.[K+].[P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](CC)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)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: 9.7327 ± 0.0003 Å
• b: 24.9615 ± 0.0007 Å
• c: 13.3675 ± 0.0004 Å
• α: 90°
• β: 108.147 ± 0.004°
• γ: 90°
• Cell volume: 3086.01 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No