Information card for entry 7040765

Structure parameters

• Formula: C28 H33 Al B Cl5 N2
• Calculated formula: C28 H33 Al B Cl5 N2
• SMILES: ClC1=[N+](B(c2ccccc2)N(c2c(cccc2CC)CC)C1)c1c(cccc1CC)CC.[Al](Cl)(Cl)(Cl)[Cl-]
• 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: 9.7882 ± 0.0004 Å
• b: 11.246 ± 0.0005 Å
• c: 14.7984 ± 0.0006 Å
• α: 88.786 ± 0.004°
• β: 79.599 ± 0.004°
• γ: 74.904 ± 0.004°
• Cell volume: 1546.35 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No