Information card for entry 4344780

Structure parameters

• Common name: neijk31
• Formula: C30 H24 Cl2 Fe P2
• Calculated formula: C30 H24 Cl2 Fe P2
• SMILES: [Fe]1(Cl)(Cl)[P](c2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Electronic Structure and Bonding in Iron(II) and Iron(I) Complexes Bearing Bisphosphine Ligands of Relevance to Iron-Catalyzed C-C Cross-Coupling.
• Authors of publication: Kneebone, Jared L.; Fleischauer, Valerie E.; Daifuku, Stephanie L.; Shaps, Ari A.; Bailey, Joseph M.; Iannuzzi, Theresa E.; Neidig, Michael L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 272
• a: 9.381 ± 0.002 Å
• b: 10.138 ± 0.002 Å
• c: 17.591 ± 0.004 Å
• α: 82.096 ± 0.005°
• β: 81.479 ± 0.005°
• γ: 68.716 ± 0.005°
• Cell volume: 1535.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No