Information card for entry 4003622

Structure parameters

• Formula: C36 H45 Au N2
• Calculated formula: C36 H45 Au N2
• SMILES: [Au](n1c2ccccc2c2ccccc12)=C1N([C@@]2(CC[C@]1([C@@H](C2)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.[Au](n1c2ccccc2c2ccccc12)=C1N([C@]2(CC[C@@]1([C@H](C2)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Mono- versus Bicyclic Carbene Metal Amide Photoemitters: Which Design Leads to the Best Performance?
• Authors of publication: Chotard, Florian; Sivchik, Vasily; Linnolahti, Mikko; Bochmann, Manfred; Romanov, Alexander S.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 31.0559 ± 0.0006 Å
• b: 13.3859 ± 0.0002 Å
• c: 16.9937 ± 0.0003 Å
• α: 90°
• β: 103.148 ± 0.002°
• γ: 90°
• Cell volume: 6879.3 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No