Information card for entry 7132124

Structure parameters

• Formula: C35 H57 Au B10 N2 O2
• Calculated formula: C35 H57 Au B10 N2 O2
• SMILES: [Au](=C1N(C(=O)C(C(=O)N1c1c(cccc1C(C)C)C(C)C)(C)C)c1c(C(C)C)cccc1C(C)C)[C]1234[C]567(C(C)C)[BH]89%10[BH]%1115[BH]158[BH]8%12%10[BH]%10%13%14[BH]698[BH]47%14[BH]42%10[BH]1%12%13[BH]3%1154
• Title of publication: Highly phosphorescent Carbene-Metal-Carboranyl complexes of Copper(I) and Gold(I)
• Authors of publication: Powley, Samuel L.; Riley, Charlotte; Cho, Hwan-Hee; Phuoc, Nguyen Le; Greenham, N. C.; Linnolahti, Mikko; Romanov, Alexander S.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 11.48602 ± 0.00012 Å
• b: 19.7064 ± 0.0002 Å
• c: 17.35568 ± 0.00019 Å
• α: 90°
• β: 93.0324 ± 0.001°
• γ: 90°
• Cell volume: 3922.92 ± 0.07 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No