Information card for entry 1514427

Structure parameters

• Common name: 5 in manuscript
• Formula: C36.25 H47.5 Au Cl F3 N3 O4 S
• Calculated formula: C36.25 H47.5 Au Cl F3 N3 O4 S
• SMILES: [Au](=C=C=C(N1CCCC1)OC)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.ClCl
• Title of publication: Gold‒allenylidenes ‒ an experimental and theoretical study
• Authors of publication: Hansmann, Max M.; Rominger, Frank; Hashmi, A. Stephen K.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1552
• a: 27.6 ± 0.0018 Å
• b: 27.6 ± 0.0018 Å
• c: 21.2131 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16159.3 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No