Information card for entry 4087974

Structure parameters

• Formula: C59 H64 Fe P2
• Calculated formula: C59 H64 Fe 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#Cc1ccc2c3ccccc3C(c2c1)(CCCC)CCCC
• Title of publication: 2,7-Fluorenediyl-Bridged Complexes Containing Electroactive “Fe(η5-C5Me5)(κ2-dppe)C≡C‒” End Groups: Molecular Wires and Remarkable Nonlinear Electrochromes
• Authors of publication: Malvolti, Floriane; Rouxel, Cédric; Triadon, Amédée; Grelaud, Guillaume; Richy, Nicolas; Mongin, Olivier; Blanchard-Desce, Mireille; Toupet, Loic; Razak, Fazira I. Abdul; Stranger, Robert; Samoc, Marek; Yang, Xinwei; Wang, Genmiao; Barlow, Adam; Cifuentes, Marie P.; Humphrey, Mark G.; Paul, Frédéric
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5418
• a: 10.666 ± 0.001 Å
• b: 19.22 ± 0.002 Å
• c: 23.791 ± 0.002 Å
• α: 90°
• β: 101.374 ± 0.009°
• γ: 90°
• Cell volume: 4781.4 ± 0.8 ų
• Cell temperature: 261 ± 2 K
• Ambient diffraction temperature: 261 ± 2 K
• Number of distinct elements: 4
• 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: 0.1771
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No