Information card for entry 4130204

Structure parameters

• Formula: C33 H46 B10 Ir O3 P S2
• Calculated formula: C33 H46 B10 Ir O3 P S2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%178%11[B]8%1159[BH]516[BH]2%14([B]%15%1785S[Ir]1256([c]8([c]6([c]5([c]2([c]18C)C)C)C)C)([P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC)S%11)[CH]4%13%16[CH]37%10%12
• 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: 11.9911 ± 0.0012 Å
• b: 18.2907 ± 0.0018 Å
• c: 19.1405 ± 0.0018 Å
• α: 93.963 ± 0.002°
• β: 92.945 ± 0.001°
• γ: 95.033 ± 0.001°
• Cell volume: 4164.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No