Information card for entry 7059516

Structure parameters

• Formula: C50 H44 Cl5 Fe2 N4
• Calculated formula: C50 H44 Cl5 Fe2 N4
• SMILES: [Fe]12(Cl)([n]3ccccc3C(=[N]1c1c3ccccc3ccc1[C@@H](C)c1ccccc1)C)[n]1ccccc1C(=[N]2c1c2ccccc2ccc1[C@@H](C)c1ccccc1)C.[Fe](Cl)(Cl)(Cl)[Cl-].[Fe]12(Cl)([n]3ccccc3C(=[N]1c1c3ccccc3ccc1[C@H](C)c1ccccc1)C)[n]1ccccc1C(=[N]2c1c2ccccc2ccc1[C@H](C)c1ccccc1)C.[Fe](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Synthesis of characteristic polyisoprenes using rationally designed iminopyridyl metal (Fe and Co) precatalysts: investigation of co-catalysts and steric influence on their catalytic activity
• Authors of publication: Lin, Wenhua; Zhang, Liping; Suo, Hongyi; Vignesh, Arumugam; Yousuf, Nighat; Hao, Xiang; Sun, Wen-Hua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 8076 - 8084
• a: 17.3261 ± 0.0006 Å
• b: 11.7076 ± 0.0003 Å
• c: 28.3441 ± 0.001 Å
• α: 90°
• β: 106.766 ± 0.004°
• γ: 90°
• Cell volume: 5505.1 ± 0.3 ų
• Cell temperature: 170 ± 0.12 K
• Ambient diffraction temperature: 170 ± 0.12 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: 0.1374
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.3074
• Weighted residual factors for all reflections included in the refinement: 0.3179
• Goodness-of-fit parameter for all reflections included in the refinement: 2.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No