Information card for entry 7032117

Structure parameters

• Formula: C31 H48 Al B Br6 N3 P
• Calculated formula: C31 H48 Al B Br6 N3 P
• SMILES: [Al](Br)(Br)(Br)[Br-].[B](Br)(Br)=C1N(c3c(C(C)C)cccc3C(C)C)P(N1c1c(C(C)C)cccc1C(C)C)N(C(C)C)C(C)C
• Title of publication: Dihaloborenium cations stabilized by a four-membered N-heterocyclic carbene: electron deficiency compensation by asymmetric structural changes.
• Authors of publication: Tay, Madelyn Qin Yi; Murugesapandian, Balasubramanian; Lu, Yunpeng; Ganguly, Rakesh; Rei, Kinjo; Vidović, Dragoslav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15313 - 15316
• a: 14.8229 ± 0.001 Å
• b: 14.8271 ± 0.001 Å
• c: 19.1205 ± 0.0013 Å
• α: 90°
• β: 103.137 ± 0.002°
• γ: 90°
• Cell volume: 4092.3 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No