Information card for entry 4302016

Structure parameters

• Formula: C39 H41 Fe N3 O
• Calculated formula: C39 H41 Fe N3 O
• SMILES: [Fe]12([O]3CCCC3)N(c3ccccc3c3[n]1c(ccc3)c1ccccc1N2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Synthesis and Characterization of Iron Derivatives Having a Pyridine-Linked Bis(anilide) Pincer Ligand
• Authors of publication: Edward C. Weintrob; Daniel Tofan; John E. Bercaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3808 - 3813
• a: 14.5396 ± 0.0006 Å
• b: 13.5644 ± 0.0006 Å
• c: 16.6014 ± 0.0007 Å
• α: 90°
• β: 98.247 ± 0.002°
• γ: 90°
• Cell volume: 3240.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0792
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 2.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No