Information card for entry 4130203

Structure parameters

• Formula: C30 H37 B10 F3 Ir P S2
• Calculated formula: C30 H37 B10 F3 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[B]5%15%17([BH]168[BH]2%145[CH]4%13%16[CH]37%10%12)S[Ir]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)([P](c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F)S%11
• 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: 16.7982 ± 0.0014 Å
• b: 12.1828 ± 0.001 Å
• c: 21.8063 ± 0.0018 Å
• α: 90°
• β: 109.582 ± 0.001°
• γ: 90°
• Cell volume: 4204.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No