Information card for entry 1564728

Structure parameters

• Formula: C57 H55 B10 N O2 P2 S
• Calculated formula: C57 H55 B10 N O2 P2 S
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.S(CN1C(=O)c2c(cccc2)C1=O)[B]1234[BH]567[BH]891[BH]1%105[BH]5%11%12[BH]%1361[BH]27[BH]35%13[BH]48%11[BH]9%10%12.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The method for synthesis of 2-sulfonium closo-decaborate anions derivatives with exo-polyhedral aminogroups
• Authors of publication: Kubasov, A.S.; Turishev, E.S.; Golubev, A.V.; Bykov, A.Yu.; Zhizhin, K.Yu.; Kuznetsov, N.T.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 507
• Pages of publication: 119589
• a: 20.087 ± 0.006 Å
• b: 14.334 ± 0.004 Å
• c: 18.695 ± 0.005 Å
• α: 90°
• β: 95.879 ± 0.013°
• γ: 90°
• Cell volume: 5354 ± 3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 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: 0.0762
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No