Information card for entry 4072125

Structure parameters

• Formula: C13 H31 B9 Co N S
• Calculated formula: C13 H31 B9 Co N S
• SMILES: [Co]1234567([S]89%10[BH]%11%121[BH]1%134[C]4%143([BH]328[BH]289[BH]943[BH]31%14[BH]1%11%13[BH]%10%122[BH]8931)NC(C)(C)C)[C]1(=[C]7([C]6(=[C]51C)C)C)C
• 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: 9.3712 ± 0.0011 Å
• b: 16.954 ± 0.002 Å
• c: 12.8825 ± 0.0016 Å
• α: 90°
• β: 97.711 ± 0.002°
• γ: 90°
• Cell volume: 2028.3 ± 0.4 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: 0.0582
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No