Information card for entry 7117711

Structure parameters

• Formula: C58 H47 Fe N2
• Calculated formula: C58 H47 Fe N2
• SMILES: [Fe]12345[CH]6c7c(cccc7)C(c7ccccc7[CH]1=6)[N]5=C(CN4C1c4c(cccc4)[CH]2=[CH]3c2ccccc12)C(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1C
• 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: 10.1232 ± 0.0003 Å
• b: 14.1732 ± 0.0005 Å
• c: 15.1866 ± 0.0005 Å
• α: 103.795 ± 0.003°
• β: 93.762 ± 0.003°
• γ: 92.887 ± 0.003°
• Cell volume: 2106.63 ± 0.12 ų
• Cell temperature: 104.99 ± 0.1 K
• Ambient diffraction temperature: 104.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No