Information card for entry 4130209

Structure parameters

• Formula: C18 H40 B10 Ir P S2
• Calculated formula: C18 H40 B10 Ir P S2
• SMILES: [Ir]12345(S[C]6789[C]%10%11%12(S1)[BH]1%136[BH]6%148[BH]8%157[BH]7%166[BH]6%17%18[BH]%19%10([BH]9%118[BH]%15%16%18%19)[BH]%1216[BH]%13%147%17)([P](CC)(CC)CC)[c]1([c]2([c]5([c]3([c]41C)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: 9.1894 ± 0.0008 Å
• b: 10.8105 ± 0.001 Å
• c: 14.5584 ± 0.0013 Å
• α: 85.042 ± 0.001°
• β: 89.59 ± 0.001°
• γ: 74.622 ± 0.001°
• Cell volume: 1389.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No