Information card for entry 1563904

Structure parameters

• Formula: C93 H72 Au Cl N2
• Calculated formula: C93 H72 Au Cl N2
• SMILES: C1(N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)=[Au]Cl
• Title of publication: IPr# - Highly Hindered, Broadly Applicable N-Heterocyclic Carbenes
• Authors of publication: Zhao, Qun; Meng, Guangrong; Li, Guangchen; Flach, Carol R.; Mendelsohn, Richard; Lalancette, Roger A.; Szostak, Roman; Szostak, Michal
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 29.1943 ± 0.0005 Å
• b: 9.74 ± 0.0002 Å
• c: 26.3028 ± 0.0004 Å
• α: 90°
• β: 114.091 ± 0.001°
• γ: 90°
• Cell volume: 6827.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No