Information card for entry 4068042

Structure parameters

• Formula: C33 H78 B22 Hg2 N2 O
• Calculated formula: C33 H78 B22 Hg2 N2 O
• SMILES: [C]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)[Hg]c1ccccc1.[N+](CC)(CC)(CC)CC.O=C(C)C
• 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: 10.908 ± 0.002 Å
• b: 17.524 ± 0.004 Å
• c: 13.362 ± 0.003 Å
• α: 90°
• β: 101.36 ± 0.03°
• γ: 90°
• Cell volume: 2504.1 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No