Information card for entry 1577444

Structure parameters

• Formula: C63 H81 Ca Na
• Calculated formula: C63 H81 Ca Na
• Title of publication: Highly regio- and E-stereoselective C=C bond transposition catalyzed by tris(benzhydryl) sodium calciate. Proof of synergy: one metal is good, but two are better
• Authors of publication: Koshelev, Ivan V.; Selikhov, Alexander N.; Cherkasov, Anton; Aysin, Rinat R.; Trifonov, Alexander A.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 11.8319 ± 0.0003 Å
• b: 16.0165 ± 0.0005 Å
• c: 16.8588 ± 0.0005 Å
• α: 63.424 ± 0.003°
• β: 77.319 ± 0.003°
• γ: 69.659 ± 0.003°
• Cell volume: 2671.28 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No