Information card for entry 4068038

Structure parameters

• Formula: C14 H24 B22 Br22 Cs2 Hg O4
• Calculated formula: C14 H24 B22 Br22 Cs2 Hg O4
• SMILES: [B]1234([B]567([B]89%10([B]%11%12%13([B]%141([C]37%10%12[Hg][C]137%10[B]%12%15%16([B]%17%181([B]1%193([B]3%207([B]7%10%12([B]%10%12%20([B]%20%193([B]3%181([B]1%15%17([B]%167%10([B]%12%2031Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)([B]13%13([B]79%11([B]968([B]625([B]4%141([B]3796Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br.[Cs+].C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(C)(C)=O.[Cs+]
• Title of publication: Mercury(II) Complexes of the Carba-closo-dodecaboranyl Ligands [closo-1-CB11X11]2‒(X = H, F, Cl, Br, I)
• Authors of publication: Himmelspach, Alexander; Sprenger, Jan A. P.; Warneke, Jonas; Zähres, Manfred; Finze, Maik
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1566
• a: 11.853 ± 0.002 Å
• b: 12.584 ± 0.003 Å
• c: 12.958 ± 0.003 Å
• α: 70.2 ± 0.04°
• β: 66 ± 0.03°
• γ: 65.59 ± 0.03°
• Cell volume: 1573.7 ± 0.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No