Information card for entry 4349294

Structure parameters

• Formula: C33 H50 Al2 B Cl8 N
• Calculated formula: C33 H50 Al2 B Cl8 N
• SMILES: N1(C(=[B]2345[c]6([c]2([c]3([c]4([c]56C)C)C)C)C)C2(CC1(C)C)CCCCC2)c1c(cccc1C(C)C)C(C)C.[Al](Cl)(Cl)(Cl)[Cl-].[Al](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Cp*-Substituted Boron Cations: The Effect of NHC, NHO, and CAAC Ligands.
• Authors of publication: Huang, Jih-Sheng; Lee, Wan-Hua; Shen, Chao-Tang; Lin, Ya-Fan; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Ching-Wen
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 23
• Pages of publication: 12427 - 12434
• a: 12.5727 ± 0.0006 Å
• b: 15.5552 ± 0.0008 Å
• c: 20.9056 ± 0.0007 Å
• α: 90°
• β: 91.152 ± 0.004°
• γ: 90°
• Cell volume: 4087.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No