Information card for entry 4088772

Structure parameters

• Formula: C40 H38 F12 N Nb O2
• Calculated formula: C40 H38 F12 N Nb O2
• SMILES: [Nb]12(OC(c3cc(ccc3N2c2c(C(O1)(C(F)(F)F)C(F)(F)F)cc(cc2)C)C)(C(F)(F)F)C(F)(F)F)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1
• Title of publication: Trianionic Pincer Complexes of Niobium and Tantalum as Precatalysts for ROMP of Norbornene
• Authors of publication: VenkatRamani, Sudarsan; Roland, Christopher D.; Zhang, James G.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2675
• a: 21.8594 ± 0.0009 Å
• b: 19.7815 ± 0.0009 Å
• c: 18.6796 ± 0.0008 Å
• α: 90°
• β: 108.641 ± 0.001°
• γ: 90°
• Cell volume: 7653.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No