Information card for entry 4517830

Structure parameters

• Formula: C72 H88 Fe2 N2 Si2
• Calculated formula: C72 H88 Fe2 N2 Si2
• Title of publication: Bimetallic Mechanism for Alkyne Cyclotrimerization with a Two-Coordinate Fe Precatalyst
• Authors of publication: Witzke, Ryan J.; Hait, Diptarka; Chakarawet, Khetpakorn; Head-Gordon, Martin; Tilley, T. Don
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 7800
• a: 14.1589 ± 0.0009 Å
• b: 20.1568 ± 0.0013 Å
• c: 10.773 ± 0.0006 Å
• α: 90°
• β: 96.224 ± 0.003°
• γ: 90°
• Cell volume: 3056.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No