Information card for entry 7114932

Structure parameters

• Formula: C44 H31 Fe4 N O12 P2
• Calculated formula: C44 H31 Fe4 N O12 P2
• SMILES: [Fe]12([Fe]34([C]2(N(CC)CC)=[CH]3[C]4([P]1(c1ccccc1)c1ccccc1)=C1[Fe]2([Fe]1([P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(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: 39.793 ± 0.004 Å
• b: 11.6394 ± 0.0012 Å
• c: 19.552 ± 0.0019 Å
• α: 90°
• β: 102.081 ± 0.002°
• γ: 90°
• Cell volume: 8855.3 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No