Information card for entry 4130208

Structure parameters

• Formula: C33 H46 B10 Ir O3 P S2
• Calculated formula: C33 H46 B10 Ir O3 P S2
• SMILES: c1([P]([Ir]23456(S[C]789%10[C]%11%12%13(S2)[BH]2%147[BH]7%15%16[BH]%17%18%19[BH]%12%14%15[BH]%12%13%18[BH]%139%11[BH]9%118[BH]%1027[BH]%16%19%11[BH]%17%12%139)[c]2([c]3([c]6([c]5([C]42C)C)C)C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)ccc(OC)cc1
• 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: 12.019 ± 0.002 Å
• b: 9.9038 ± 0.0018 Å
• c: 38.907 ± 0.007 Å
• α: 90°
• β: 93.446 ± 0.003°
• γ: 90°
• Cell volume: 4622.9 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No