Information card for entry 4072126

Structure parameters

• Formula: C6 H15 B9 Fe O2 S
• Calculated formula: C6 H15 B9 Fe O2 S
• SMILES: [Fe]123456789([S]%10%11[BH]%12%133[BH]3%142[C]21([BH]1%155[BH]54%10[BH]4%11%12[BH]%10%13%14[BH]321[BH]%1554%10)B(O)O)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Iron and Cobalt Complexes with Thiacarborane Ligands
• Authors of publication: Perekalin, Dmitry S.; Glukhov, Ivan V.; Holub, Josef; Císařova, Ivana; Štíbr, Bohumil; Kudinov, Alexander R.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5273
• a: 6.7953 ± 0.0003 Å
• b: 13.234 ± 0.0007 Å
• c: 15.1439 ± 0.0008 Å
• α: 90°
• β: 94.436 ± 0.001°
• γ: 90°
• Cell volume: 1357.8 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No