Information card for entry 4068041

Structure parameters

• Formula: C7 H5 B11 Br11 Cs Hg
• Calculated formula: C7 H5 B11 Br11 Cs Hg
• SMILES: [C]1234([B]567(Br)[B]891(Br)[B]1%102(Br)[B]2%113(Br)[B]345(Br)[B]45%11([B]%11%102([B]291([B]168(Br)[B]734(Br)[B]5%1121Br)Br)Br)Br)[Hg]c1ccccc1.[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: 15.261 ± 0.003 Å
• b: 9.556 ± 0.0019 Å
• c: 20.195 ± 0.004 Å
• α: 90°
• β: 108.83 ± 0.03°
• γ: 90°
• Cell volume: 2787.5 ± 1.1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1281
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No