Information card for entry 4104964

Structure parameters

• Formula: C72 H100 Fe N2
• Calculated formula: C72 H100 Fe N2
• SMILES: CC(c1c(c2c(c(ccc2)c2c(cc(C(C)C)cc2C(C)C)C(C)C)N[Fe]Nc2c(cccc2c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c(cc(cc2C(C)C)C(C)C)C(C)C)c(cc(c1)C(C)C)C(C)C)C
• Title of publication: Direct Spectroscopic Observation of Large Quenching of First-Order Orbital Angular Momentum with Bending in Monomeric, Two-Coordinate Fe(II) Primary Amido Complexes and the Profound Magnetic Effects of the Absence of Jahn- and Renner-Teller Distortions in Rigorously Linear Coordination
• Authors of publication: W. Alexander Merrill; Troy A. Stich; Marcin Brynda; Gregory J. Yeagle; James C. Fettinger; Raymond De Hont; William M. Reiff; Charles E. Schulz; R. David Britt; Philip P. Power
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12693 - 12702
• a: 12.9432 ± 0.0009 Å
• b: 17.715 ± 0.0012 Å
• c: 14.6698 ± 0.001 Å
• α: 90°
• β: 113.157 ± 0.001°
• γ: 90°
• Cell volume: 3092.6 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No