Information card for entry 4071846

Structure parameters

• Formula: C25 H43 Fe N O2 P2
• Calculated formula: C25 H43 Fe N O2 P2
• SMILES: [Fe]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O]
• Title of publication: Unusual Structural and Spectroscopic Features of Some PNP-Pincer Complexes of Iron
• Authors of publication: Pelczar, Elizabeth M.; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5759
• a: 11.7404 ± 0.0012 Å
• b: 14.5944 ± 0.0014 Å
• c: 15.3327 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2627.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No