Information card for entry 7040767

Structure parameters

• Formula: C22 H28 Al B Cl6 N2
• Calculated formula: C22 H28 Al B Cl6 N2
• SMILES: Cl[Al](Cl)(Cl)[Cl-].Cl[B]1(Cl)[N](=CC=[N]1c1c(CC)cccc1CC)c1c(CC)cccc1CC
• Title of publication: Synthesis and reactivity of N,N'-1,4-diazabutadiene derived borocations.
• Authors of publication: Lawson, James R.; Wilkins, Lewis C.; André, Manon; Richards, Emma C.; Ali, Mohammed N.; Platts, James A.; Melen, Rebecca L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16177 - 16181
• a: 21.5021 ± 0.0005 Å
• b: 12.4712 ± 0.0003 Å
• c: 22.7768 ± 0.0007 Å
• α: 90°
• β: 99.399 ± 0.003°
• γ: 90°
• Cell volume: 6025.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No