Information card for entry 4079639

Structure parameters

• Formula: C49 H61 B Fe N2 O3 P2
• Calculated formula: C49 H61 B Fe N2 O3 P2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12c3cccc1C1=[N]([C@H](CO1)C(C)C)[Fe]2(C#[O])([N]1=C3OC[C@@H]1C(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: 9.374 ± 0.004 Å
• b: 10.985 ± 0.005 Å
• c: 12.126 ± 0.005 Å
• α: 89.317 ± 0.011°
• β: 73.436 ± 0.01°
• γ: 82.832 ± 0.01°
• Cell volume: 1187.1 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No