Information card for entry 4112117

Structure parameters

• Formula: C49 H41 Co Fe4
• Calculated formula: C49 H41 Co Fe4
• SMILES: [Co]1234567([C]8(=[C]1([C]2(=[C]38[c]12[Fe]389%10%11%12%13([cH]1[cH]3[cH]8[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]12[cH]3[Fe]89%10%11%12%131([cH]2[cH]8[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]12[Fe]389%10%11%12%13([cH]1[cH]3[cH]8[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[Fe]389%10%11%12%13([cH]1[cH]3[cH]8[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]4[cH]5[cH]6[cH]71
• Title of publication: Properties of a Mixed-Valence (FeII)2(FeIII)2 Square Cell for Utilization in the Quantum Cellular Automata Paradigm for Molecular Electronics
• Authors of publication: Jieying Jiao; Gary J. Long; Leila Rebbouh; Fernande Grandjean; Alicia M. Beatty; Thomas P. Fehlner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17819 - 17831
• a: 11.7557 ± 0.0005 Å
• b: 10.2852 ± 0.0004 Å
• c: 15.3256 ± 0.0006 Å
• α: 90°
• β: 91.12 ± 0.001°
• γ: 90°
• Cell volume: 1852.66 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0435
• 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: No
• Has Fobs: No