Information card for entry 4088094

Structure parameters

• Formula: C138 H156 B2 F30 Fe2 N6 O8
• Calculated formula: C138 H156 B2 F30 Fe2 N6 O8
• SMILES: [B](C/C=C/C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F.CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1.CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1
• Title of publication: Synthesis and Electronic Structure of Iron Borate Betaine Complexes as a Route to Single-Component Iron Ethylene Oligomerization and Polymerization Catalysts
• Authors of publication: Schaefer, Brian A.; Margulieux, Grant W.; Tiedemann, Margaret A.; Small, Brooke L.; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5615
• a: 14.38 ± 0.005 Å
• b: 15.676 ± 0.005 Å
• c: 17.063 ± 0.005 Å
• α: 79.366 ± 0.005°
• β: 71.927 ± 0.005°
• γ: 77.544 ± 0.005°
• Cell volume: 3542 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No