Information card for entry 7000604

Structure parameters

• Formula: C33 H28 B F10 P
• Calculated formula: C33 H28 B F10 P
• SMILES: [P]1(CCC[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• Title of publication: Metal-free dihydrogen activation chemistry: structural and dynamic features of intramolecular P/B pairs
• Authors of publication: Spies, Patrick; Kehr, Gerald; Bergander, Klaus; Wibbeling, Birgit; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 9
• Pages of publication: 1534 - 1541
• a: 12.0881 ± 0.0005 Å
• b: 10.3454 ± 0.0005 Å
• c: 24.1019 ± 0.0012 Å
• α: 90°
• β: 101.884 ± 0.003°
• γ: 90°
• Cell volume: 2949.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.1658
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No