Information card for entry 7053055

Structure parameters

• Formula: C43 H42 Cl4 N3 O3 Re
• Calculated formula: C43 H42 Cl4 N3 O3 Re
• SMILES: [Re]1([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])(C#[O])C#Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.C(Cl)Cl.C(Cl)Cl
• 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: 36.572 ± 0.007 Å
• b: 12.522 ± 0.003 Å
• c: 23.379 ± 0.005 Å
• α: 90°
• β: 124.77 ± 0.03°
• γ: 90°
• Cell volume: 8795 ± 5 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 6
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No