Information card for entry 7108034

Structure parameters

• Formula: C20 H20 Al4 B3 Br10 N4 O3
• Calculated formula: C20 H20 Al4 B3 Br15 N4 O3
• SMILES: Br[Al](Br)(Br)[Br-].Br[Al](Br)(Br)[Br-].Br[Al](Br)(Br)[Br-][Al](Br)(Br)Br.O1B(O[B](OB1[n+]1ccccc1)([n]1ccccc1)[n+]1ccccc1)[n+]1ccccc1
• Title of publication: Tricationic analogues of boroxines and polyborate anions
• Authors of publication: Alessandro Del Grosso; Ewan Clark; Nicholas Montoute; Michael Ingleson
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7589
• a: 10.3692 ± 0.0003 Å
• b: 11.1756 ± 0.0003 Å
• c: 41.7001 ± 0.0012 Å
• α: 83.535 ± 0.002°
• β: 84.176 ± 0.002°
• γ: 75.954 ± 0.003°
• Cell volume: 4644.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0972
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No