Information card for entry 7057864

Structure parameters

• Formula: C24 H56 Fe2 Mo2 N4 Na6 O46
• Calculated formula: C24 H56 Fe2 Mo2 N4 Na6 O46
• SMILES: C1C(=O)O[Mo]23(OC(=O)C[N]12CC(=O)O[Fe]124([N](CC(=O)O1)(CC(=O)O2)CC(=O)O4)[O]=[Mo]12(=O)(OC(=O)C[N]2(CC(=O)O[Fe]245([N](CC(=O)O2)(CC(=O)O4)CC(=O)O5)[O]=3)CC(=O)O1)=O)(=O)=O.O.[Na+].[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].[Na+]
• Title of publication: Iron molybdenum nitrilotriacetate and iminodiacetate ‒ spectroscopy, structural characterization and CO2 adsorption
• Authors of publication: Wang, Si-Yuan; Dong, Xin; Chen, Jun-Fei; Zhou, Zhao-Hui
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 18526
• a: 10.518 ± 0.0003 Å
• b: 25.1402 ± 0.0005 Å
• c: 11.033 ± 0.0003 Å
• α: 90°
• β: 110.479 ± 0.003°
• γ: 90°
• Cell volume: 2733.02 ± 0.13 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0488
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No