Information card for entry 4089027

Structure parameters

• Formula: C37.25 H56.5 Br2 Cl4.5 Fe N4 O0.75
• Calculated formula: C37.25 H56.5 Br2 Cl4.5 Fe N4 O0.75
• Title of publication: Magnetic Circular Dichroism and Density Functional Theory Studies of Iron(II)-Pincer Complexes: Insight into Electronic Structure and Bonding Effects of Pincer N-Heterocyclic Carbene Moieties
• Authors of publication: Baker, Tessa M.; Mako, Teresa L.; Vasilopoulos, Aristidis; Li, Bo; Byers, Jeffery A.; Neidig, Michael L.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3692
• a: 18.1054 ± 0.0007 Å
• b: 13.2094 ± 0.0005 Å
• c: 18.93 ± 0.0007 Å
• α: 90°
• β: 103.866 ± 0.002°
• γ: 90°
• Cell volume: 4395.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No