Information card for entry 4085241

Structure parameters

• Formula: C22 H62 B22 Hg N2
• Calculated formula: C22 H62 B22 Hg N2
• SMILES: [BH]1234[BH]567[C]891([BH]1%105[BH]5%117[BH]726[B]26%11(C#C)[BH]%1115[BH]19%10[BH]538[BH]472[BH]6%1115)[Hg][C]1234[BH]567[BH]891[BH]1%103[BH]3%114[BH]425[BH]257[BH]768[BH]691[BH]1%10%11[BH]342[B]5761C#C.C(C)[N+](CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Salts of the Dianions [Hg(12-X-closo-1-CB11H10)2]2‒(X = I, C≡CH, C≡CFc, C≡CSiiPr3): Synthesis and Spectroscopic and Structural Characterization
• Authors of publication: Himmelspach, Alexander; Warneke, Jonas; Schäfer, Marius; Hailmann, Michael; Finze, Maik
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 462
• a: 18.2713 ± 0.0007 Å
• b: 18.7533 ± 0.0009 Å
• c: 16.8241 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5764.7 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No