Information card for entry 7133140

Structure parameters

• Formula: C102 H140 Cr2 K2 N8 O5
• Calculated formula: C102 H140 Cr2 K2 N8 O5
• Title of publication: Reduction of (pddi)Cr reveals redox noninnocence <i>via</i> C-C bond formation amidst competing electrophilicity: [(cpta)CrMe_<i>n</i>]^- (<i>n</i> = 0, 1) and [(pta)Cr]<sup/>.
• Authors of publication: D'Arpino, Alexander A; Wolczanski, Peter T.; MacMillan, Samantha N.; Cundari, Thomas R.; Krumov, Mihail R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 53
• Pages of publication: 6785 - 6788
• a: 41.8744 ± 0.0003 Å
• b: 41.8744 ± 0.0003 Å
• c: 15.4776 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23503.4 ± 0.3 ų
• Cell temperature: 102.6 ± 0.5 K
• Ambient diffraction temperature: 102.6 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No