Information card for entry 1574737

Structure parameters

• Formula: C106 H171 Ca2 N7 O
• Calculated formula: C106 H171 Ca2 N7 O
• Title of publication: Reductive cyclotrimerization of CO and isonitriles with a highly reactive CaI synthon
• Authors of publication: Thum, Stefan; Mai, Jonathan; Schmidt, Marcel A.; Langer, Jens; Harder, Sjoerd
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 12058 - 12067
• a: 12.6865 ± 0.0004 Å
• b: 13.1676 ± 0.0005 Å
• c: 16.5859 ± 0.0006 Å
• α: 82.572 ± 0.003°
• β: 88.483 ± 0.003°
• γ: 63.757 ± 0.003°
• Cell volume: 2462.78 ± 0.16 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No