Information card for entry 4064351

Structure parameters

• Formula: C37 H44 Cl2 Fe N3
• Calculated formula: C37 H44 Cl2 Fe N3
• SMILES: c1c2c3[n]4[Fe]([N](=C5c4c(CCC5)cc3cc1)c1c(cccc1C(C)C)C(C)C)(N2c1c(cccc1C(C)C)C(C)C)(Cl)Cl
• Title of publication: Iron and Cobalt Complexes of 2,3,7,8-Tetrahydroacridine-4,5(1H,6H)-diimine Sterically Modulated by Substituted Aryl Rings for the Selective Oligomerization to Polymerization of Ethylene
• Authors of publication: Appukuttan, Vinu Krishnan; Liu, Yinshan; Son, Bong Chul; Ha, Chang-Sik; Suh, Hongsuk; Kim, Il
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2285
• a: 9.0949 ± 0.0015 Å
• b: 27.699 ± 0.004 Å
• c: 13.596 ± 0.002 Å
• α: 90°
• β: 93.338 ± 0.004°
• γ: 90°
• Cell volume: 3419.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1363
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No