Information card for entry 1564727

Structure parameters

• Formula: C40 H50 B10 Cl9 N0.5 O0.5 S
• Calculated formula: C38 H56 B10 Cl9 N3 O4 S
• SMILES: Cl[B]123[B]456([S](CCCN7C(=O)c8ccccc8C7=O)CCCN7C(=O)c8ccccc8C7=O)[B]781(Cl)[B]192(Cl)[B]234(Cl)[B]349(Cl)[B]981(Cl)[B]157(Cl)[B]623(Cl)[B]491Cl.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 12.3454 ± 0.0005 Å
• b: 12.4756 ± 0.0005 Å
• c: 22.0778 ± 0.0009 Å
• α: 80.395 ± 0.002°
• β: 89.953 ± 0.002°
• γ: 60.944 ± 0.001°
• Cell volume: 2918 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No