Information card for entry 4130202

Structure parameters

• Formula: C12 H25 B10 Ir S2
• Calculated formula: C12 H25 B10 Ir S2
• SMILES: [Ir]12345(S[B]6789[B]%10%11%12(S1)[BH]1%13%14[BH]%15%16%17[BH]7%101[BH]19%17[BH]796[BH]68%12[BH]8%11%13[CH]%10%14%16[CH]%1517[BH]968%10)[c]1([c]4([c]2([c]3([c]51C)C)C)C)C
• Title of publication: B-H···π Interaction: A New Type of Nonclassical Hydrogen Bonding.
• Authors of publication: Zhang, Xiaolei; Dai, Huimin; Yan, Hong; Zou, Wenli; Cremer, Dieter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4334 - 4337
• a: 11.8131 ± 0.001 Å
• b: 12.9608 ± 0.0011 Å
• c: 26.409 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4043.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No