Information card for entry 7017075

Structure parameters

• Formula: C26 H41 B2 F6 N P2
• Calculated formula: C26 H41 B2 F6 N P2
• SMILES: [B]1(F)(F)[P](c2cc(ccc2N1c1c([PH+](C(C)C)C(C)C)cc(cc1)C)C)(C(C)C)C(C)C.[B](F)(F)(F)[F-]
• 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: 9.0396 ± 0.0007 Å
• b: 18.3375 ± 0.0013 Å
• c: 17.7856 ± 0.0013 Å
• α: 90°
• β: 94.796 ± 0.004°
• γ: 90°
• Cell volume: 2937.9 ± 0.4 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: 0.0468
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No