Information card for entry 4088096

Structure parameters

• Formula: C88 H86 Br Fe N4 P2
• Calculated formula: C88 H86 Br Fe N4 P2
• SMILES: C12C(c3cccc4cccc2c34)=[N](CCP(c2ccccc2)c2ccccc2)[Fe]2([N]=1c1c(cccc1C(C)C)C(C)C)(Br)[N](=C1C(c3cccc4cccc1c34)=[N]2CCP(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C.c1ccccc1.c1ccccc1
• 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: 25.1329 ± 0.0006 Å
• b: 10.3301 ± 0.0003 Å
• c: 29.5942 ± 0.0007 Å
• α: 90°
• β: 108.12 ± 0.001°
• γ: 90°
• Cell volume: 7302.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54185 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No