Information card for entry 4060513

Structure parameters

• Common name: in_paper_30
• Formula: C35 H27 Co O2 S4
• Calculated formula: C35 H27 Co O2 S4
• SMILES: S([C]12[Co]345678([C]=1(Sc1ccccc1)[C]3(Sc1ccccc1)=[C]24Sc1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)OC)c1ccccc1
• 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: 10.3437 ± 0.0006 Å
• b: 10.4068 ± 0.0006 Å
• c: 14.8969 ± 0.0009 Å
• α: 93.53 ± 0.001°
• β: 93.912 ± 0.001°
• γ: 102.042 ± 0.001°
• Cell volume: 1559.9 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No