Information card for entry 4072124

Structure parameters

• Formula: C10 H24 B9 Fe N S
• Calculated formula: C10 H24 B9 Fe N S
• SMILES: [Fe]12345678([S]9%10%11[BH]%12%131[BH]1%144[C]4%153([BH]329[BH]29%10[BH]%1043[BH]31%15[BH]1%12%14[BH]%11%132[BH]9%1031)NC(C)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 9.441 ± 0.002 Å
• b: 15.717 ± 0.004 Å
• c: 22.341 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3315.1 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No