Information card for entry 1574741

Structure parameters

• Formula: C184 H294 Ca4 N8 O9
• Calculated formula: C184.001 H294.001 Ca4 N8 O9
• 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: 18.2798 ± 0.0002 Å
• b: 18.3492 ± 0.0002 Å
• c: 27.9435 ± 0.0003 Å
• α: 77.99 ± 0.001°
• β: 77.694 ± 0.001°
• γ: 75.337 ± 0.001°
• Cell volume: 8740.62 ± 0.17 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: 0.0741
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No