Information card for entry 7130942

Structure parameters

• Formula: C46 H36 Au B F20 Fe N2 O3 P2
• Calculated formula: C46 H36 Au B F20 Fe N2 O3 P2
• SMILES: [Au](=C1N(C(C)C)c2c(N1C(C)C)cccc2)C(=O)[Fe]([P](C)(C)C)([P](C)(C)C)(C#[O])C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Gauging the donor strength of iron(0) complexes via their N-heterocyclic carbene gold(I) adducts
• Authors of publication: Toh, Zhi Hao; Tinnermann, Hendrik; Do, Dinh Cao Huan; Huynh, Han Vinh; Kraemer, Tobias; Young, Rowan Drury
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 15.553 ± 0.0013 Å
• b: 20.5519 ± 0.0013 Å
• c: 16.8582 ± 0.001 Å
• α: 90°
• β: 116.003 ± 0.003°
• γ: 90°
• Cell volume: 4843.1 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 9
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No