Information card for entry 1574739

Structure parameters

• Formula: C87 H139 Ca N5
• Calculated formula: C81 H125 Ca N5
• 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: 13.482 ± 0.0003 Å
• b: 16.3223 ± 0.0005 Å
• c: 20.27 ± 0.0005 Å
• α: 68.531 ± 0.002°
• β: 87.284 ± 0.002°
• γ: 76.379 ± 0.002°
• Cell volume: 4030.6 ± 0.19 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.0628
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No