Information card for entry 4342799

Structure parameters

• Formula: C49 H66 B Fe N3 O P2
• Calculated formula: C49 H66 B Fe N3 O P2
• SMILES: [FeH]12([P](Cc3[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)cnc3)(C(C)(C)C)C(C)(C)C)([N]#CC)C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.6885 ± 0.0008 Å
• b: 17.1772 ± 0.0009 Å
• c: 18.11 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4569.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No