Information card for entry 7113062

Structure parameters

• Formula: C27 H32 Au Cl N2
• Calculated formula: C27 H32 Au Cl N2
• SMILES: [Au](Cl)=C1N2[C@H](Cc3ccccc3C2=C2N1[C@H](Cc1c2cccc1)CC(C)C)CC(C)C
• Title of publication: Isoquinoline-based chiral monodentate N-heterocyclic carbenes.
• Authors of publication: Hirsch-Weil, Dimitri; Abboud, Khalil A.; Hong, Sukwon
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 7525 - 7527
• a: 9.4129 ± 0.0006 Å
• b: 16.729 ± 0.0011 Å
• c: 17.6201 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No