Information card for entry 2020631

Structure parameters

• Chemical name: Bromido(1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)gold
• Formula: C29 H24 Au Br N2
• Calculated formula: C29 H24 Au Br N2
• SMILES: c1ccccc1CN1C(=[Au]Br)N(C(=C1c1ccccc1)c1ccccc1)Cc1ccccc1
• 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: 7.0973 ± 0.0002 Å
• b: 15.3919 ± 0.0003 Å
• c: 45.4224 ± 0.0006 Å
• α: 87.896 ± 0.002°
• β: 87.876 ± 0.002°
• γ: 89.871 ± 0.002°
• Cell volume: 4955.23 ± 0.18 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: 0.0791
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.303
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes