Information card for entry 4321639

Structure parameters

• Formula: C12 H16 Ag B11 Br11 N
• Calculated formula: C12 H15 Ag B11 Br11 N
• SMILES: [Ag]1([N]#CC)(c2c(cc(cc2C)C)C)[Br][B]2345[B]678([CH]9%10%11[B]%1226([B]269([B]9%13%10([B]%107%11([B]7%119([B]38%10([B]35%11([B]4%122([B]6%1373Br)[Br]1)Br)Br)Br)Br)Br)Br)Br)Br
• Title of publication: Weakly Coordinating Nature of a Carborane Cage Bearing Different Halogen Atoms. Synthesis and Structural Characterization of Icosahedral Mixed Halocarborane Anions, 1-H-CB11Y5X6- (X, Y = Cl, Br, I)
• Authors of publication: Chi-Wing Tsang; Qingchuan Yang; Eric Tung-Po Sze; Thomas C. W. Mak; Dominic T. W. Chan; Zuowei Xie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5851 - 5858
• a: 12.86 ± 0.0015 Å
• b: 21.361 ± 0.002 Å
• c: 12.233 ± 0.0016 Å
• α: 90°
• β: 89.964 ± 0.003°
• γ: 90°
• Cell volume: 3360.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.123
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No