Information card for entry 4079641

Structure parameters

• Formula: C22 H28 Br Fe N3 O3
• Calculated formula: C22 H28 Br Fe N3 O3
• SMILES: Br[Fe]12(c3c(cccc3C3=[N]2C(CO3)(C)C)C2=[N]1C(CO2)(C)C)(C#[O])C#[N]C(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: 16.697 ± 0.003 Å
• b: 16.925 ± 0.003 Å
• c: 16.737 ± 0.003 Å
• α: 90°
• β: 94.476 ± 0.006°
• γ: 90°
• Cell volume: 4715.4 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1612
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No