Information card for entry 1574411

Structure parameters

• Common name: (SIMes)[BP(H)B(H)(C2B10H10Me)C(C12H8)S]
• Chemical name: 6
• Formula: C37 H49 B12 N2 P S
• Calculated formula: C37 H49 B12 N2 P S
• SMILES: [BH]1(C2(S[B](P1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1c1ccccc21)[C]1234[C]567(C)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
• Title of publication: Synthesis and reactivity of a parent phosphathioethynolato-borane and a boraarsaketene
• Authors of publication: Jürgensen, Malte; Kunz, Tanja; Arrowsmith, Merle; Dietz, Maximilian; Hagspiel, Stephan; Braunschweig, Holger
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 8870 - 8877
• a: 20.8665 ± 0.0002 Å
• b: 8.2701 ± 0.0001 Å
• c: 23.3283 ± 0.0002 Å
• α: 90°
• β: 90.258 ± 0.001°
• γ: 90°
• Cell volume: 4025.68 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No