Information card for entry 2006899

Structure parameters

• Chemical name: 8,8'-bis(dimethylsulphido)-commo-3,3'-ferra- bis(3,1,2-closo-ferradicarbadodecaborane(10))
• Formula: C8 H32 B18 Fe S2
• Calculated formula: C8 H32 B18 Fe S2
• SMILES: [S]([B]1234[Fe]56789%10%11([BH]%12%131[BH]1%14%15[BH]%16%17%18[CH]8%121[CH]1%10%16[BH]825[BH]253[BH]%14%17([BH]%18182)[BH]4%13%155)[BH]123[BH]458[BH]%10%12%13[CH]924[CH]2%11%10[BH]496[B]671([BH]174[BH]5%12([BH]%13291)[BH]3867)[S](C)C)(C)C
• Title of publication: An Additional Isomer of the Neutral Dicarbollide Analogue of Ferrocene [Fe{C~2~B~9~H~10~(SMe~2~)}~2~]
• Authors of publication: Plešek, Jaromír; Štíbr, Bohumil; Cooke, Paul A.; Kennedy, John D.; McGrath, Thomas D.; Thornton-Pett, Mark
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 36 - 38
• a: 13.1891 ± 0.0009 Å
• b: 10.5406 ± 0.0008 Å
• c: 8.0819 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1123.55 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for all reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for all reflections: 1.127
• Goodness-of-fit parameter for significantly intense reflections: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes