Information card for entry 7713355

Structure parameters

• Formula: C58 H42 Cu2 I2 N4 P2
• Calculated formula: C58 H42 Cu2 I2 N4 P2
• SMILES: [I]1[Cu]23([I][Cu]412[P](c1c2n(c5[n]4cccc5)c4c(c2ccc1)cccc4)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1c2n(c4[n]3cccc4)c3c(c2ccc1)cccc3)c1ccccc1
• Title of publication: Rotational isomerization: Spontaneous structural transformation of a thermally activated delayed fluorescence binuclear copper(I) complex
• Authors of publication: Zhang, Xiaowen; Huang, Chun-Hua; Yang, Mingxue; Chen, Xu-Lin; Lu, Can-Zhong
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.67 ± 0.05 Å
• b: 13.79 ± 0.06 Å
• c: 23.49 ± 0.1 Å
• α: 97.34 ± 0.14°
• β: 101.29 ± 0.13°
• γ: 112.57 ± 0.11°
• Cell volume: 3050 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.1463
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No