Information card for entry 4301656

Structure parameters

• Formula: C54 H63 Fe N
• Calculated formula: C54 H63 Fe N
• SMILES: [Fe]1(Nc2c(cccc2c2c(cc(cc2C)C)C)[C]21=C(C=C(C=C2C)C)C)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Spin-State Crossover with Structural Changes in a Cobalt(II) Organometallic Species: Low-Coordinate, First Row, Heteroleptic Amido Transition Metal Aryls. Synthesis and Characterization of Ar'MN(H)Ar# (M = Mn, Fe, Co) (Ar' = C6H3-2,6-(C6H3-2,6-iPr2)2, Ar#= C6H3-2,6-(C6H2-2,4,6-Me3)2)
• Authors of publication: Chengbao Ni; James C. Fettinger; Gary J. Long; Philip P. Power
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2443 - 2448
• a: 19.6531 ± 0.0013 Å
• b: 11.4831 ± 0.0007 Å
• c: 19.8523 ± 0.0013 Å
• α: 90°
• β: 99.605 ± 0.001°
• γ: 90°
• Cell volume: 4417.4 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No