Information card for entry 4076597

Structure parameters

• Formula: C25 H30 Cl6 Fe N4
• Calculated formula: C25 H30 Cl6 Fe N4
• SMILES: [Fe]1(Cl)(Cl)[N](=C(N2C=1N(C=C2)/C(=N/c1c(C)cccc1C)C)C)c1c(cccc1C)C.ClCCl.ClCCl
• Title of publication: Synthesis, Characterization, and Ethylene Polymerization Studies of Chromium, Iron, and Cobalt Complexes Containing 1,3-Bis(imino)-N-Heterocyclic Carbene Ligands
• Authors of publication: Al Thagfi, Jameel; Lavoie, Gino G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2463
• a: 9.0305 ± 0.0003 Å
• b: 14.7984 ± 0.0003 Å
• c: 23.3313 ± 0.0008 Å
• α: 90°
• β: 94.628 ± 0.002°
• γ: 90°
• Cell volume: 3107.76 ± 0.16 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1132
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No