Information card for entry 7059236

Structure parameters

• Formula: C44 H54 Fe3 N3 O4 S6 Sb
• Calculated formula: C44 H54 Fe3 N3 O4 S6 Sb
• Title of publication: New main-group ferrocenyldithiocarbamates and conversion to ferrocene oxazolidine-2-thione and -2-one
• Authors of publication: Yadav, Reena; Singh, Suryabhan; Trivedi, Manoj; Kociok-Köhn, Gabriele; Rath, Nigam P.; Köhn, Randolf D.; Muddassir, Mohd.; Kumar, Abhinav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 3268 - 3277
• a: 10.5006 ± 0.0003 Å
• b: 12.6213 ± 0.0005 Å
• c: 18.8487 ± 0.0004 Å
• α: 101.456 ± 0.002°
• β: 91.791 ± 0.002°
• γ: 102.151 ± 0.003°
• Cell volume: 2386.46 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No