Information card for entry 1501651

Structure parameters

• Formula: C15 H20 B10 Fe O S2
• Calculated formula: C15 H20 B10 Fe O S2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]968[BH]615[BH]152[BH]%11%14([BH]%15961)[C]14%135[C]37%10%12SC=C(C(=O)[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)S1
• Title of publication: New potential anticancer agent of carborane derivatives: selective cellular interaction and activity of ferrocene-substituted dithio-o-carborane conjugates.
• Authors of publication: Wu, Chunhui; Ye, Hongde; Bai, Wenjuan; Li, Qingning; Guo, Dadong; Lv, Gang; Yan, Hong; Wang, Xuemei
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2011
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 16 - 25
• a: 13.874 ± 0.003 Å
• b: 20.663 ± 0.002 Å
• c: 7.3166 ± 0.0015 Å
• α: 90°
• β: 101.44 ± 0.02°
• γ: 90°
• Cell volume: 2055.8 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0848
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No