Information card for entry 4329484

Structure parameters

• Formula: C36 H49 Fe K O6
• Calculated formula: C36.004 H49 Fe K O6
• 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: 19.6401 ± 0.0014 Å
• b: 17.6383 ± 0.0012 Å
• c: 22.048 ± 0.0016 Å
• α: 90°
• β: 116.414 ± 0.001°
• γ: 90°
• Cell volume: 6840.5 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No