Information card for entry 7040811

Structure parameters

• Formula: C49 H78 Br3 Fe N2 O P
• Calculated formula: C49 H78 Br3 Fe N2 O P
• SMILES: O1CCCC1.[P]([Fe](Br)(Br)Br)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.n1(c[n+](cc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Alkyl Grignard cross-coupling of aryl phosphates catalyzed by new, highly active ionic iron(ii) complexes containing a phosphine ligand and an imidazolium cation.
• Authors of publication: Li, Zhuang; Liu, Ling; Sun, Hong-Mei; Shen, Qi; Zhang, Yong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17739 - 17747
• a: 14.7396 ± 0.0004 Å
• b: 15.529 ± 0.0005 Å
• c: 23.447 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5366.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No