Information card for entry 4321637

Structure parameters

• Formula: C28 H37 Ag B11 Br5 Cl6
• Calculated formula: C28 H36 Ag B11 Br5 Cl6
• SMILES: [Ag]123([cH]4c(cc(c[c]14C)C)C)([cH]1[c]2(cc(cc1C)C)C)[Cl][B]1245[B]678([C]9%10%11[B]%12%136(Br)[B]6%14%11(Br)[B]%11%15%10(Br)[B]179(Br)[B]14%11(Cl)[B]46%15(Cl)[B]6%13%14(Cl)[B]28%12(Cl)[B]5146[Cl]3)Br.c1(cc(cc(c1)C)C)C
• 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: 10.207 ± 0.002 Å
• b: 13.402 ± 0.003 Å
• c: 16.351 ± 0.003 Å
• α: 90.64 ± 0.03°
• β: 96.46 ± 0.03°
• γ: 97.43 ± 0.03°
• Cell volume: 2203.1 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No