Information card for entry 4130205

Structure parameters

• Formula: C18 H40 B10 Ir P S2
• Calculated formula: C18 H40 B10 Ir P S2
• SMILES: [Ir]12345(S[B]6789[B]%10%11%12(S1)[BH]1%13%14[BH]%15%16%10[CH]%10%171[CH]1%18%19[BH]%206([BH]671[BH]%15%17%19[BH]8%11%166)[BH]%13%10%18[BH]9%12%14%20)([P](CC)(CC)CC)[c]1([c]2([c]3(C)[c]5([c]41C)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: 22.537 ± 0.003 Å
• b: 9.9686 ± 0.0011 Å
• c: 12.6468 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2841.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No