Information card for entry 7114933

Structure parameters

• Formula: C44 H31 Fe4 N O12 P2
• Calculated formula: C44 H31 Fe4 N O12 P2
• SMILES: [Fe]12([P]([Fe]345([Fe]67([Fe]([P]6(c6ccccc6)c6ccccc6)([C]57=[C]4([CH]3=C1N(CC)CC)C2=O)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Poly-carbon chemistry: reactions of the multi-site coordinated diyndiyl ligand in {Fe2(CO)6(μ-PPh2)}2(μ-η1,η2∶μ-η1,η2-CC‒CC) with the nucleophiles P(OMe)3 and NHEt2
• Authors of publication: Low, Paul J.; Carty, Arthur J.; Udachin, Konstantin A.; Enright, Gary D.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 411
• a: 14.4035 ± 0.001 Å
• b: 21.8794 ± 0.0015 Å
• c: 14.4482 ± 0.001 Å
• α: 90°
• β: 105.52 ± 0.05°
• γ: 90°
• Cell volume: 4387.2 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0876
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.7093 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No