Information card for entry 7108031

Structure parameters

• Formula: C34 H40 Al3 B5 Cl14 N4 O6
• Calculated formula: C34 H40 Al3 B5 Cl14 N4 O6
• SMILES: [B]12(OB([n]3c(cccc3C)C)OB([n]3c(cccc3C)C)O1)OB([n]1c(cccc1C)C)OB([n]1c(cccc1C)C)O2.[Al](Cl)(Cl)(Cl)[Cl-].c1(ccccc1Cl)Cl.[Cl-][Al](Cl)(Cl)Cl.[Al](Cl)(Cl)(Cl)[Cl-]
• 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: 23.9228 ± 0.001 Å
• b: 25.3459 ± 0.001 Å
• c: 38.9296 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23604.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No