Information card for entry 4067705

Structure parameters

• Formula: C34 H42 B10 Fe S
• Calculated formula: C34 H42 B10 Fe S
• SMILES: [Fe]123456789([CH]%10C1[CH]2=[CH]3[CH]4=[CH]5%10)[CH]123[CH]456[BH]6%102[BH]2%11%12[BH]%1316[BH]16%12[BH]%12%14%11[BH]4%102[B]75%12([S](C)C)[BH]81%14[BH]93%136.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ferracarborane Benzene Complexes [(η-9-L-7,8-C2B9H10)Fe(η-C6H6)]+(L = SMe2, NMe3): Synthesis, Reactivity, Electrochemistry, Mössbauer Effect Studies, and Bonding
• Authors of publication: Kudinov, Alexander R.; Zanello, Piero; Herber, Rolfe H.; Loginov, Dmitry A.; Vinogradov, Mikhail M.; Vologzhanina, Anna V.; Starikova, Zoya A.; Corsini, Maddalena; Giorgi, Gianluca; Nowik, Israel
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 2260
• a: 12.903 ± 0.004 Å
• b: 15.953 ± 0.005 Å
• c: 17.252 ± 0.004 Å
• α: 90°
• β: 111.018 ± 0.01°
• γ: 90°
• Cell volume: 3314.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No