Information card for entry 4067704

Structure parameters

• Formula: C10 H23 B9 Fe S
• Calculated formula: C10 H23 B9 Fe S
• SMILES: [Fe]12345678(C9C[CH]4=[CH]3[CH]2=[CH]19)[CH]123[CH]495[BH]5%102[BH]2%11%12[BH]%1315[BH]15%12[BH]%12%14%11[BH]4%102[B]69%12([S](C)C)[BH]71%14[BH]83%135
• 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: 8.8361 ± 0.0004 Å
• b: 12.1482 ± 0.0006 Å
• c: 14.5361 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1560.34 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No