Information card for entry 4130210

Structure parameters

• Formula: C30 H40 B10 Ir P S2
• Calculated formula: C30 H40 B10 Ir P S2
• SMILES: [Ir]12345(S[C]6789[C]%10%11%12(S1)[BH]1%13%14[BH]%15%16%17[BH]%18%19%13[BH]%136([BH]7%101%18)[BH]168[BH]7%15([BH]9%111[BH]%12%14%167)[BH]%17%19%136)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]4([c]5([c]3([c]21C)C)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: 12.281 ± 0.003 Å
• b: 14.51 ± 0.003 Å
• c: 19.708 ± 0.004 Å
• α: 90°
• β: 101.393 ± 0.002°
• γ: 90°
• Cell volume: 3442.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No