Information card for entry 4329485

Structure parameters

• Formula: C24 H25 Fe
• Calculated formula: C24 H25 Fe
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]67[c]1(cc1ccccc1c6)[Fe]168923457[c]2([c]1([c]6([c]8([c]92C)C)C)C)C
• Title of publication: Unraveling the Electronic Structures of Low-Valent Naphthalene and Anthracene Iron Complexes: X-ray, Spectroscopic, and Density Functional Theory Studies
• Authors of publication: Eva-Maria Schnöckelborg; Marat M. Khusniyarov; Bas de Bruin; František Hartl; Thorsten Langer; Matthias Eul; Stephen Schulz; Rainer Pöttgen; Robert Wolf
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6719 - 6730
• a: 15.5887 ± 0.001 Å
• b: 7.9705 ± 0.0005 Å
• c: 15.1076 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No