Information card for entry 4132946

Structure parameters

• Formula: C36 H48 Fe N3 O2
• Calculated formula: C36 H48 Fe N3 O2
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=C(C)c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]41(OC(CC)=[O]4)[n]23
• Title of publication: Iron-Mediated Coupling of Carbon Dioxide and Ethylene: Macrocyclic Metallalactones Enable Access to Various Carboxylates.
• Authors of publication: Rummelt, Stephan M.; Zhong, Hongyu; Korobkov, Ilia; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 37
• Pages of publication: 11589 - 11593
• a: 12.2343 ± 0.0005 Å
• b: 21.2749 ± 0.0008 Å
• c: 13.2088 ± 0.0005 Å
• α: 90°
• β: 104.038 ± 0.001°
• γ: 90°
• Cell volume: 3335.4 ± 0.2 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: 0.0556
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No