Information card for entry 1574588

Structure parameters

• Formula: C52 H42 N10 Pd2
• Calculated formula: C52 H42 N10 Pd2
• SMILES: C12N(c3cccnc3N1c1ccccc1[Pd]13=2[N](=CN(c2ccccc2)[Pd]23(=C3N(c4cccnc4N3c3ccccc23)C)N(C=[N]1c1ccccc1)c1ccccc1)c1ccccc1)C
• Title of publication: 3MMLCT excited states of luminescent binuclear PdII complexes: excited state inner-sphere electron-transfer reactions and application
• Authors of publication: Xue, Minying; To, Wai-Pong; Cheng, Gang; Zhang, Yuzhen; Tang, Zhou; Du, Lili; Low, Kam-Hung; Wan, Qingyun; Che, Chi-Ming
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 10701 - 10713
• a: 19.9715 ± 0.0011 Å
• b: 17.5055 ± 0.001 Å
• c: 13.1183 ± 0.0008 Å
• α: 90°
• β: 109.737 ± 0.003°
• γ: 90°
• Cell volume: 4316.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0596
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No