Information card for entry 4079640

Structure parameters

• Formula: C33 H41 Br Fe N2 O3 P2
• Calculated formula: C33 H41 Br Fe N2 O3 P2
• SMILES: Br[Fe]1(c2c(cccc2C2=NC(CO2)(C)C)C2=[N]1C(CO2)(C)C)(C#[O])([P](C)(C)c1ccccc1)[P](C)(C)c1ccccc1
• 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: 11.109 ± 0.0016 Å
• b: 9.2697 ± 0.0014 Å
• c: 32.13 ± 0.005 Å
• α: 90°
• β: 95.778 ± 0.003°
• γ: 90°
• Cell volume: 3291.8 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No