Information card for entry 7040148

Structure parameters

• Formula: C36 H36 Fe N6
• Calculated formula: C36 H36 Fe N6
• SMILES: [Fe]12([n]3c(C=n4c1n(cc4)c1c(cc(cc1C)C)C)cccc3)[n]1c(C=n3c2n(cc3)c2c(cc(cc2C)C)C)cccc1
• Title of publication: Iron complexes of a bidentate picolyl-NHC ligand: synthesis, structure and reactivity.
• Authors of publication: Liang, Qiuming; Janes, Trevor; Gjergji, Xhoana; Song, Datong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13872 - 13880
• a: 23.229 ± 0.002 Å
• b: 9.3929 ± 0.0006 Å
• c: 32.344 ± 0.003 Å
• α: 90°
• β: 108.287 ± 0.006°
• γ: 90°
• Cell volume: 6700.7 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No