Information card for entry 4079638

Structure parameters

• Formula: C47 H57 B Fe N2 O3 P2
• Calculated formula: C47 H57 B Fe N2 O3 P2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12c3cccc1C1=[N](C(CO1)(C)C)[Fe]2(C#[O])([N]1=C3OCC1(C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: Change in Coordination of NCN Pincer Iron Complexes Containing Bis(oxazolinyl)phenyl Ligands
• Authors of publication: Hosokawa, Satomi; Ito, Jun-ichi; Nishiyama, Hisao
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8283
• a: 15.0715 ± 0.0017 Å
• b: 18.818 ± 0.002 Å
• c: 15.2704 ± 0.0017 Å
• α: 90°
• β: 99.854 ± 0.002°
• γ: 90°
• Cell volume: 4267 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No