Information card for entry 1518821

Structure parameters

• Common name: endo- [AuIII(Cfl^N^C)R]n
• Chemical name: 3-endo
• Formula: C65 H80 Au N O
• Calculated formula: C65 H80 Au N O
• SMILES: [Au]12(c3c(c4[n]1c(cc(c4)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccc4c5ccccc5C(c4c21)(CCCCCC)CCCCCC)cccc3)C#Cc1ccc(OC)cc1.CCCCCC
• Title of publication: Theoretical studies on the photophysical properties of luminescent pincer gold(iii) arylacetylide complexes: the role of π-conjugation at the C-deprotonated [C^N^C] ligand
• Authors of publication: Ming Tong, Glenna So; Chan, Kaai Tung; Chang, Xiaoyong; Che, Chi-Ming
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3026
• a: 11.6132 ± 0.0009 Å
• b: 14.7425 ± 0.0011 Å
• c: 16.9669 ± 0.0013 Å
• α: 87.393 ± 0.003°
• β: 71.112 ± 0.003°
• γ: 80.062 ± 0.003°
• Cell volume: 2707 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No