Information card for entry 4060510

Structure parameters

• Common name: in_paper_14
• Formula: C14 H17 Co O S4
• Calculated formula: C14 H17 Co O S4
• SMILES: [Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[C]1(=O)[C]5(=[C]6(SC)[C]7(SC)=[C]81SC)SC
• Title of publication: CpCo-Stabilized Cyclopentadienones from Cyclobutadiene Complexes: Experimental and Theoretical Investigations
• Authors of publication: Schaefer, Carsten; Werz, Daniel B.; Staeb, Tobias H.; Gleiter, Rolf; Rominger, Frank
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 9
• Pages of publication: 2016 - 2113
• a: 9.1494 ± 0.0003 Å
• b: 12.4455 ± 0.0005 Å
• c: 22.3392 ± 0.0008 Å
• α: 79.022 ± 0.001°
• β: 83.8 ± 0.001°
• γ: 79.226 ± 0.001°
• Cell volume: 2446.25 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No