Information card for entry 4130206

Structure parameters

• Formula: C30 H40 B10 Ir P S2
• Calculated formula: C30 H40 B10 Ir 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]1([c]2([c]5([c]68C)C)C)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)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: 17.2081 ± 0.0016 Å
• b: 11.4691 ± 0.0011 Å
• c: 21.3963 ± 0.0014 Å
• α: 90°
• β: 125.744 ± 0.003°
• γ: 90°
• Cell volume: 3427.4 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No