Information card for entry 7015698

Structure parameters

• Formula: C27 H20 Cl N6 O3 Re
• Calculated formula: C27 H20 Cl N6 O3 Re
• SMILES: [Re]1(Cl)([n]2n(Cc3ccc(cc3)Cn3nc(c4ncccc4)cc3)ccc2c2[n]1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, structure, photophysical and electrochemiluminescence properties of Re(I) tricarbonyl complexes incorporating pyrazolyl-pyridyl-based ligands.
• Authors of publication: Wei, Qiao-Hua; Xiao, Fang-Nan; Han, Li-Jing; Zeng, Shen-Liang; Duan, Ya-Nan; Chen, Guo-Nan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 5078 - 5085
• a: 10.36 ± 0.002 Å
• b: 10.53 ± 0.002 Å
• c: 12.4 ± 0.003 Å
• α: 72.32 ± 0.03°
• β: 85.05 ± 0.03°
• γ: 69.03 ± 0.03°
• Cell volume: 1203.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0311
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No