Information card for entry 7021506

Structure parameters

• Formula: C64 H30 B4 F40 N6 O12 P4
• Calculated formula: C64 H30 B4 F40 N6 O12 P4
• SMILES: P1(=[O][B](OP2(OCC)=[O][B](n3nc4P(O[B]([O]=P(OCC)(OCC)c4n3)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)(OCC)=[O][B](n3nc1c2n3)(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)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)(OCC)OCC
• Title of publication: Boron azides in Staudinger oxidations and cycloadditions.
• Authors of publication: Melen, Rebecca L.; Lough, Alan J.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8674 - 8683
• a: 16.25 ± 0.002 Å
• b: 20.594 ± 0.003 Å
• c: 24.262 ± 0.004 Å
• α: 90°
• β: 107.673 ± 0.003°
• γ: 90°
• Cell volume: 7736 ± 2 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No