Information card for entry 4076307

Structure parameters

• Formula: C56 H53 Fe N P2
• Calculated formula: C56 H53 Fe N P2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#Cc1ccc(cc1)N(c1ccccc1)c1ccccc1
• Title of publication: Triphenylamine Derivatives with Para-Disposed Pendant Electron-Rich Organoiron Alkynyl Substituents: Defining the Magnetic Interactions in a Trinuclear Iron(III) Trication
• Authors of publication: Grelaud, Guillaume; Cador, Olivier; Roisnel, Thierry; Argouarch, Gilles; Cifuentes, Marie P.; Humphrey, Mark G.; Paul, Frédéric
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1635
• a: 10.7646 ± 0.0004 Å
• b: 32.2519 ± 0.0008 Å
• c: 13.6095 ± 0.0005 Å
• α: 90°
• β: 104.14 ± 0.003°
• γ: 90°
• Cell volume: 4581.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No