Information card for entry 7705606

Structure parameters

• Formula: C66 H62 B2 Ca F15 N2 P
• Calculated formula: C66 H62 B2 Ca F15 N2 P
• SMILES: [Ca]12345678([H][B]([H]1)([H]2)[P](c1ccccc1)(c1ccccc1)[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)([N](=C(C)C=C(N3c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[c]1([cH]4[cH]5[cH]6[cH]7[cH]81)C
• 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: 14.2828 ± 0.0003 Å
• b: 15.1493 ± 0.0003 Å
• c: 15.1514 ± 0.0003 Å
• α: 96.633 ± 0.002°
• β: 95.263 ± 0.002°
• γ: 109.145 ± 0.002°
• Cell volume: 3046.84 ± 0.12 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No