Information card for entry 4082604

Structure parameters

• Formula: C26 H39 B F3 N10 O4 P S W
• Calculated formula: C26 H39 B F3 N10 O4 P S W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(n2nccc2)C(CC(=[N+](C)C)[CH]3=1)(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Tungsten-Mediated Selective Ring Opening of Vinylcyclopropanes
• Authors of publication: Pienkos, Jared A.; Knisely, Anne T.; Liebov, Benjamin K.; Teran, Victor; Zottig, Victor E.; Sabat, Michal; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 267
• a: 9.997 ± 0.0005 Å
• b: 23.0181 ± 0.0011 Å
• c: 15.5283 ± 0.0008 Å
• α: 90°
• β: 107.967 ± 0.001°
• γ: 90°
• Cell volume: 3399 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No