Information card for entry 2207520

Structure parameters

• Chemical name: Tris(1-cyclopropyl-6-methyl-2-N-methylaminocarbonyl-4-oxo-1,4-dihydropyridin- 4-olato)iron(III) dimethylformamide sesquisolvate dihydrate
• Formula: C37.5 H53.5 Fe N7.5 O12.5
• Calculated formula: C36 H50 Fe N7 O12
• SMILES: [Fe]123(Oc4c(=[O]1)cc(n(c4C(=O)NC)C1CC1)C)(Oc1c(=[O]2)cc(n(c1C(=O)NC)C1CC1)C)Oc1c(=[O]3)cc(n(c1C(=O)NC)C1CC1)C.N(C)(C=O)C.O.O
• Title of publication: Tris(1-cyclopropyl-6-methyl-2-(<i>N</i>-methylaminocarbonyl)-4-oxo-1,4-dihydropyridin-4-olato)iron(III) dimethylformamide sesquisolvate dihydrate
• Authors of publication: Tam, Tim F.; Leung-Toung, Regis; Wang, Yingsheng; Spino, Michael; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2601 - m2603
• a: 11.9319 ± 0.0008 Å
• b: 14.3968 ± 0.0009 Å
• c: 15.3024 ± 0.0009 Å
• α: 116.811 ± 0.003°
• β: 108.353 ± 0.003°
• γ: 95.164 ± 0.004°
• Cell volume: 2141.6 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes