Information card for entry 7017076

Structure parameters

• Formula: C26 H40 B F2 N P2
• Calculated formula: C26 H40 B F2 N P2
• SMILES: P(c1c(N2c3c([P](C(C)C)(C(C)C)[B]2(F)F)cc(C)cc3)ccc(C)c1)(C(C)C)C(C)C
• Title of publication: Experimental and computational exploration of the dynamic behavior of (PNP)BF(2), a boron compound supported by an amido/bis(phosphine) pincer ligand.
• Authors of publication: Demott, Jessica C.; Surawatanawong, Panida; Barnett, Shoshanna M.; Chen, Chun-Hsing; Foxman, Bruce M.; Ozerov, Oleg V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 43
• Pages of publication: 11562 - 11570
• a: 13.715 ± 0.004 Å
• b: 15.645 ± 0.004 Å
• c: 12.476 ± 0.003 Å
• α: 90°
• β: 103.442 ± 0.004°
• γ: 90°
• Cell volume: 2603.7 ± 1.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0834
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections: 0.1584
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9642
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No