Information card for entry 4075836

Structure parameters

• Formula: C9 H13 N S
• Calculated formula: C9 H13 N S
• SMILES: S=Cc1[nH]c(c(c1C)CC)C
• Title of publication: Mixed-Donor Ligands: Pyrrolecarbaldehyde and Pyrrolecarbothioaldehyde σ-Organyl Complexes of Ruthenium(II) and Osmium(II)
• Authors of publication: Wilton-Ely, James D. E. T.; Pogorzelec, Peter J.; Honarkhah, Sanaz J.; Reid, David H.; Tocher, Derek A.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 2862
• a: 7.9524 ± 0.0018 Å
• b: 13.352 ± 0.003 Å
• c: 8.6274 ± 0.0019 Å
• α: 90°
• β: 94.698 ± 0.004°
• γ: 90°
• Cell volume: 913 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No