Information card for entry 7015697

Structure parameters

• Formula: C41 H35 Br2 Cl2 N7 O7 Re2
• Calculated formula: C41 H35 Br2 Cl2 N7 O7 Re2
• SMILES: [Re]1(Cl)([n]2ccccc2c2[n]1n(cc2)Cc1ccc(cc1)CBr)(C#[O])(C#[O])C#[O].O=CN(C)C
• 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: 13.2187 ± 0.0006 Å
• b: 13.2825 ± 0.0005 Å
• c: 14.5639 ± 0.0006 Å
• α: 96.44 ± 0.002°
• β: 114.512 ± 0.002°
• γ: 105.043 ± 0.002°
• Cell volume: 2175.44 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No