Information card for entry 7132692

Structure parameters

• Formula: C44 H36 Br Cl2 N3
• Calculated formula: C44 H36 Br Cl2 N3
• SMILES: [Br-].ClCCl.n1(Cc2cc3cc(c2)c2ccc(c4ccc(c5ccc(c6ccc(c7ccc3cc7)cc6)cc5)cc4)cc2)c[n+](cc1)C.N#CC
• Title of publication: Synthesis and investigation of a <i>meta</i>[6]cycloparaphenylene gold(I) <i>N</i>-heterocyclic carbene complex.
• Authors of publication: Bernt, Felix; Leonhardt, Christopher M.; Schatz, Dominic; Wegner, Hermann A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 22
• Pages of publication: 3055 - 3058
• a: 15.5477 ± 0.0017 Å
• b: 14.2729 ± 0.0013 Å
• c: 16.1793 ± 0.0016 Å
• α: 90°
• β: 92.941 ± 0.004°
• γ: 90°
• Cell volume: 3585.6 ± 0.6 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: 0.0854
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2144
• 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