Information card for entry 7118673

Structure parameters

• Formula: C18 H44 Al B Cl4 N2 O6
• Calculated formula: C18 H44 Al B Cl4 N2 O6
• SMILES: [Al](Cl)(Cl)(Cl)[Cl-].O1CCOCCOCCOCCOCCOCC1.[BH2]([NH3])[N+](CC)(CC)CC
• Title of publication: Use of crown ethers to isolate intermediates in ammonia-borane dehydrocoupling reactions.
• Authors of publication: Less, Robert J.; García-Rodríguez, Raúl; Simmonds, Hayley R.; Allen, Lucy K.; Bond, Andrew D.; Wright, Dominic S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 18
• Pages of publication: 3650 - 3652
• a: 12.7434 ± 0.0003 Å
• b: 13.7696 ± 0.0003 Å
• c: 16.4706 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2890.12 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No