Information card for entry 7111667

Structure parameters

• Common name: compound 1+(PF6) in text
• Formula: C44 H97 Cl2 F6 Fe3 P13
• Calculated formula: C44 H97 Cl2 F6 Fe3 P13
• Title of publication: Intramolecular charge transfer in a trinuclear iron ene-triyne complex
• Authors of publication: Hoffert, Wesley A.; Rappé, Anthony K.; Shores, Matthew P.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 4710 - 4712
• a: 15.944 ± 0.0006 Å
• b: 22.8376 ± 0.0007 Å
• c: 18.0016 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6554.8 ± 0.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No