Information card for entry 7117707

Structure parameters

• Formula: C47 H55 Fe N2 Na O3
• Calculated formula: C47 H55 Fe N2 Na O3
• SMILES: C12c3c([CH]4=[CH](c5ccccc25)[Fe]2564[N]1=CC=[N]2C1c2c([CH]5=[CH]6c4c1cccc4)cccc2)cccc3.CCCCCC.[O]1(CCCC1)[Na]([O]1CCCC1)[O]1CCCC1
• Title of publication: Low-valent iron: an Fe(I) ate compound as a building block for a linear trinuclear Fe cluster
• Authors of publication: C. Lichtenberg; L. Viciu; M. Vogt; R. E. Rodriguez-Lugo; M. Adelhardt; J. Sutter; M. M. Khusniyarov; K. Meyer; B. de Bruin; E. Billd; H. Grutzmacher
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13890
• a: 21.2714 ± 0.0004 Å
• b: 16.1257 ± 0.0003 Å
• c: 24.0679 ± 0.0004 Å
• α: 90°
• β: 99.18 ± 0.002°
• γ: 90°
• Cell volume: 8149.9 ± 0.3 ų
• Cell temperature: 103 ± 4 K
• Ambient diffraction temperature: 103 ± 4 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No