Information card for entry 4332181

Structure parameters

• Formula: C40 H29 N2 O P Ru
• Calculated formula: C40 H29 N2 O P Ru
• SMILES: [Ru]12([P](C)(c3ccccc3)c3ccccc3)([n]3cccc4ccc5cccc1c5c34)([n]1cccc3ccc4cccc2c4c13)C#[O]
• Title of publication: Neutral RuII-Based Emitting Materials: A Prototypical Study on Factors Governing Radiationless Transition in Phosphorescent Metal Complexes†
• Authors of publication: Li, Elise Y.; Cheng, Yi-Ming; Hsu, Cheng-Chih; Chou, Pi-Tai; Lee, Gene-Hsiang; Lin, I-Hui; Chi, Yun; Liu, Chao-Shiuan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8041 - 8051
• a: 9.5823 ± 0.0005 Å
• b: 17.7987 ± 0.001 Å
• c: 18.2986 ± 0.001 Å
• α: 90°
• β: 96.148 ± 0.001°
• γ: 90°
• Cell volume: 3102.9 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No