Information card for entry 7705607

Structure parameters

• Formula: C71 H66 B3 F15 Mg N2 P2
• Calculated formula: C71 H66 B3 F15 Mg N2 P2
• SMILES: [P]1([Mg]234([H][B]([P](c5ccccc5)(c5ccccc5)[B](c5c(F)c(F)c(F)c(F)c5F)(c5c(F)c(F)c(F)c(F)c5F)c5c(F)c(F)c(F)c(F)c5F)([H]2)[H]3)[N](=C(C)C(C(=[N]4c2c(cccc2C(C)C)C(C)C)C)[BH2]1)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Phosphinoborane interception at magnesium by borane-assisted phosphine-borane dehydrogenation.
• Authors of publication: Morris, Louis J.; Rajabi, Nasir A.; Hill, Michael S.; Manners, Ian; McMullin, Claire L.; Mahon, Mary F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 14584 - 14591
• a: 13.4493 ± 0.0001 Å
• b: 22.3275 ± 0.0001 Å
• c: 22.2182 ± 0.0001 Å
• α: 90°
• β: 95.912 ± 0.001°
• γ: 90°
• Cell volume: 6636.4 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No