Information card for entry 4071127

Structure parameters

• Formula: C59 H47 Fe N5 P2
• Calculated formula: C59 H47 Fe N5 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#Cc1c2ccccc2c(c2c1cccc2)C#N.C(#N)C(=C(C#N)C#N)C#N
• Title of publication: Syntheses, Structures, and Properties of Some Piano-Stool Iron Acetylides Bearing a Functional Anthracenyl Group
• Authors of publication: Montigny, Frédéric de; Argouarch, Gilles; Roisnel, Thierry; Toupet, Loic; Lapinte, Claude; Lam, Sally Chan-Fung; Tao, Chi-Hang; Yam, Vivian Wing-Wah
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1912
• a: 12.2278 ± 0.0002 Å
• b: 24.5711 ± 0.0004 Å
• c: 17.097 ± 0.0002 Å
• α: 90°
• β: 107.508 ± 0.001°
• γ: 90°
• Cell volume: 4898.84 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No