Information card for entry 7040146

Structure parameters

• Formula: C24 H37 Br Fe N4 Si2
• Calculated formula: C24 H37 Br Fe N4 Si2
• SMILES: [Fe]1(Br)([n]2c(CN3C=1N(C=C3)c1c(cc(cc1C)C)C)cccc2)N([Si](C)(C)C)[Si](C)(C)C
• 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: 9.9454 ± 0.0009 Å
• b: 16.077 ± 0.0011 Å
• c: 19.4063 ± 0.0019 Å
• α: 65.934 ± 0.004°
• β: 84.261 ± 0.006°
• γ: 89.17 ± 0.004°
• Cell volume: 2817.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1795
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No