Information card for entry 4342802

Structure parameters

• Formula: C138 H252 Fe6 N12 O6 P12
• Calculated formula: C138 H252 Fe6 N12 O6 P12
• SMILES: c1c2C=P(C(C)(C)C)(C(C)(C)C)[FeH]34([n]2c(C[P]4(C(C)(C)C)C(C)(C)C)c[n]1[FeH]12([n]4c(C=P1(C(C)(C)C)C(C)(C)C)c[n](cc4C[P]2(C(C)(C)C)C(C)(C)C)[FeH]12([n]4c(C=P1(C(C)(C)C)C(C)(C)C)c[n](cc4C[P]2(C(C)(C)C)C(C)(C)C)[FeH]12([n]4c(C[P]1(C(C)(C)C)C(C)(C)C)c[n]([FeH]15([n]6c(C=P1(C(C)(C)C)C(C)(C)C)c[n](cc6C[P]5(C(C)(C)C)C(C)(C)C)[FeH]15([n]6c(C=P1(C(C)(C)C)C(C)(C)C)c[n]3cc6C[P]5(C(C)(C)C)C(C)(C)C)C#[O])C#[O])cc4C=P2(C(C)(C)C)C(C)(C)C)C#[O])C#[O])C#[O])C#[O]
• Title of publication: Synthesis and reactivity of iron complexes with a new pyrazine-based pincer ligand, and application in catalytic low-pressure hydrogenation of carbon dioxide.
• Authors of publication: Rivada-Wheelaghan, Orestes; Dauth, Alexander; Leitus, Gregory; Diskin-Posner, Yael; Milstein, David
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 4526 - 4538
• a: 31.167 ± 0.0008 Å
• b: 31.167 ± 0.0008 Å
• c: 19.4711 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18913.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No