Information card for entry 7246057

Structure parameters

• Formula: C99 H102 Cu3 N7 O8 S7
• Calculated formula: C99 H102 Cu3 N7 O8 S7
• SMILES: [Cu](N1c2c(S(=O)(=O)c3c1cccc3)cccc2)=C1SC(=C(N1c1c(cccc1C(C)C)C(C)C)C)C.[Cu](N1c2c(S(=O)(=O)c3c1cccc3)cccc2)=C1SC(=C(N1c1c(cccc1C(C)C)C(C)C)C)C.[Cu](N1c2ccccc2S(=O)(=O)c2c1cccc2)=C1SC(=C(N1c1c(cccc1C(C)C)C(C)C)C)C.S1(=O)(=O)c2c(Nc3c1cccc3)cccc2
• Title of publication: Light emission mechanism in dimers of carbene-metal-amide complexes.
• Authors of publication: Ruduss, Armands; Belyakov, Sergey; Stucere, Kitija A.; Vembris, Aivars; Traskovskis, Kaspars
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 3220 - 3231
• a: 12.2143 ± 0.0001 Å
• b: 14.3299 ± 0.0001 Å
• c: 28.9827 ± 0.0001 Å
• α: 94.412 ± 0.001°
• β: 100.883 ± 0.001°
• γ: 110.808 ± 0.001°
• Cell volume: 4599.03 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0354
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No