Information card for entry 2020630

Structure parameters

• Chemical name: Chlorido(1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)gold
• Formula: C29 H24 Au Cl N2
• Calculated formula: C29 H24 Au Cl N2
• SMILES: [Au](Cl)=C1N(Cc2ccccc2)C(c2ccccc2)=C(c2ccccc2)N1Cc1ccccc1
• Title of publication: The non-isomorphous crystal structures of NHC—Au—Cl and NHC—Au—Br (NHC is 1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)
• Authors of publication: Tacke, Matthias; Dada, Oyinlola; O'Beirne, Cillian; Zhu, Xiangming; Müller-Bunz, Helge
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 857 - 860
• a: 6.9686 ± 0.0001 Å
• b: 11.8758 ± 0.0002 Å
• c: 15.1008 ± 0.0002 Å
• α: 98.249 ± 0.002°
• β: 95.337 ± 0.002°
• γ: 102.467 ± 0.002°
• Cell volume: 1197.63 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0231
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes