Information card for entry 2221593

Structure parameters

• Chemical name: Tetraethylammonium 12-phenylethynylcarba-<i>closo</i>-dodecaborate
• Formula: C17 H36 B11 N
• Calculated formula: C17 H36 B11 N
• SMILES: [N+](CC)(CC)(CC)CC.[CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]457[BH]768[BH]69%10[BH]81%11[BH]234[B]5768C#Cc1ccccc1
• Title of publication: Tetraethylammonium 12-phenylethynylcarba-<i>closo</i>-dodecaborate, [Et~4~N][12-PhCC-<i>closo</i>-CB~11~H~11~]
• Authors of publication: Finze, Maik; Reiss, Guido J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1048
• a: 8.8201 ± 0.0006 Å
• b: 12.0929 ± 0.0011 Å
• c: 12.1858 ± 0.0011 Å
• α: 81.032 ± 0.007°
• β: 79.899 ± 0.007°
• γ: 71.553 ± 0.007°
• Cell volume: 1206.82 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes