Information card for entry 7019708

Structure parameters

• Formula: C47 H37 B Cl F20 O2 P Ti
• Calculated formula: C47 H37 B Cl F20 O2 P Ti
• SMILES: [Ti]12345678(OC(=O)[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]8[cH]71)Cl.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Exchange chemistry of tBu(3)P(CO(2))B(C(6)F(5))(2)Cl.
• Authors of publication: Neu, Rebecca C.; Ménard, Gabriel; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9016 - 9018
• a: 10.7349 ± 0.0009 Å
• b: 14.4145 ± 0.0012 Å
• c: 15.088 ± 0.0011 Å
• α: 85.942 ± 0.004°
• β: 88.205 ± 0.004°
• γ: 81.85 ± 0.005°
• Cell volume: 2304.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No