Information card for entry 4077796

Structure parameters

• Common name: compound 1
• Formula: C36 H30 Fe2 O4
• Calculated formula: C36 H30 Fe2 O4
• SMILES: [Fe]1234(C#CC#CC#CC#CC#CC#C[Fe]5678(C#[O])(C#[O])[c]9([c]5([c]6([c]7([c]89C)C)C)C)C)(C#[O])(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis and Characterization of the Dodecahexaynediyldiiron Complex, Fp*−(C⋮C)6−Fp* [Fp*= Fe(η5-C5Me5)(CO)2], the Longest Structurally Characterized Polyynediyl Complex
• Authors of publication: Sakurai, Aizoh; Akita, Munetaka; Moro-oka, Yoshihiko
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3241
• a: 12.997 ± 0.005 Å
• b: 14.39 ± 0.003 Å
• c: 16.705 ± 0.008 Å
• α: 90°
• β: 91.064 ± 0.002°
• γ: 90°
• Cell volume: 3124 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.1323
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections: 0.1965
• Weighted residual factors for significantly intense reflections: 0.1712
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for significantly intense reflections: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No