Information card for entry 4310793

Structure parameters

• Common name: Fetren(2Im)3, Fe(3)
• Formula: C18 H30 Fe N10 O4.5
• Calculated formula: C18 H30 Fe N10 O4.5
• SMILES: [Fe]12345[N](CCN(CC[N]2=Cc2n3ccn2)CC[N]4=Cc2n5ccn2)=Cc2n1ccn2.O.O.O.O.O
• Title of publication: Proton Control of Oxidation and Spin State in a Series of Iron Tripodal Imidazole Complexes
• Authors of publication: Cynthia Brewer; Greg Brewer; Charles Luckett; Gwen S. Marbury; Carol Viragh; Alicia M. Beatty; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2402 - 2415
• a: 20.9986 ± 0.001 Å
• b: 11.7098 ± 0.0005 Å
• c: 19.9405 ± 0.0009 Å
• α: 90°
• β: 109.141 ± 0.001°
• γ: 90°
• Cell volume: 4632.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No