Information card for entry 1518240

Structure parameters

• Formula: C35 H54 Fe N2 Si2
• Calculated formula: C35 H54 Fe N2 Si2
• Title of publication: A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(II)-N-heterocyclic carbene complexes.
• Authors of publication: Fillman, Kathlyn L.; Przyojski, Jacob A.; Al-Afyouni, Malik H; Tonzetich, Zachary J.; Neidig, Michael L.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1178 - 1188
• a: 10.777 ± 0.006 Å
• b: 19.521 ± 0.011 Å
• c: 18.542 ± 0.012 Å
• α: 90°
• β: 103.339 ± 0.012°
• γ: 90°
• Cell volume: 3796 ± 4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No