Information card for entry 7707786

Structure parameters

• Chemical name: [Fe(Br)(PhCH2NC)2(PNPH)](Br)
• Formula: C32 H51 Br2 Fe N3 P2
• Calculated formula: C32 H51 Br2 Fe N3 P2
• SMILES: [Br-].Br[Fe]12([P](C(C)C)(CC[NH]2CC[P]1(C(C)C)C(C)C)C(C)C)(C#[N]Cc1ccccc1)C#[N]Cc1ccccc1
• Title of publication: Isonitrile ruthenium and iron PNP complexes: synthesis, characterization and catalytic assessment for base-free dehydrogenative coupling of alcohols.
• Authors of publication: Nguyen, Duc Hanh; Merel, Delphine; Merle, Nicolas; Trivelli, Xavier; Capet, Frédéric; Gauvin, Régis M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 29
• Pages of publication: 10067 - 10081
• a: 39.454 ± 0.0009 Å
• b: 39.454 ± 0.0009 Å
• c: 14.127 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19044.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No