Information card for entry 7053054

Structure parameters

• Formula: C39 H26 N3 O3 Re
• Calculated formula: C39 H26 N3 O3 Re
• SMILES: [Re]1([n]2ccc(cc2c2[n]1ccc(c2)C)C)(C#[O])(C#[O])(C#[O])C#Cc1ccc(N(c2ccc(cc2)C#C)c2ccc(cc2)C#C)cc1
• Title of publication: Syntheses, photophysical, electroluminescence and computational studies of rhenium(i) diimine triarylamine-containing alkynyl complexes
• Authors of publication: Chung, Wai-Kin; Wong, Keith Man-Chung; Lam, Wai Han; Zhu, Xiuling; Zhu, Nianyong; Kwok, Hoi-Sing; Yam, Vivian Wing-Wah
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 6
• Pages of publication: 1753
• a: 15.543 ± 0.003 Å
• b: 12.047 ± 0.002 Å
• c: 18.937 ± 0.004 Å
• α: 90°
• β: 110.57 ± 0.03°
• γ: 90°
• Cell volume: 3319.8 ± 1.3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No