Information card for entry 7117706

Structure parameters

• Formula: C39 H32 Br2 Fe N2
• Calculated formula: C39 H32 Br2 Fe N2
• SMILES: Br[Fe]1(Br)[N](C2c3c(cccc3)C=Cc3c2cccc3)=CC=[N]1C1c2ccccc2C=Cc2ccccc12.c1c(C)cccc1
• 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: 13.1652 ± 0.001 Å
• b: 12.2178 ± 0.0009 Å
• c: 20.8109 ± 0.0016 Å
• α: 90°
• β: 107.514 ± 0.001°
• γ: 90°
• Cell volume: 3192.3 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No