Information card for entry 4064126

Structure parameters

• Formula: C23.5 H13 Cl2.5 N2 O7.25 Re S4
• Calculated formula: C23.5 H13 Cl2.5 N2 O7.25 Re S4
• SMILES: c1ccc2c3c4c(ccc[n]4[Re](C#[O])(C#[O])(C#[O])(Cl)[n]13)c1c2SC(S1)=C1SC(=C(C(=O)OC)S1)C(=O)OC.C(Cl)(Cl)Cl.O
• Title of publication: Syntheses, Characterization, and Properties of Rhenium(I) Tricarbonyl Complexes with Tetrathiafulvalene-Fused Phenanthroline Ligands
• Authors of publication: Qin, Jie; Hu, Liang; Li, Gao-Nan; Wang, Xi-Sen; Xu, Yan; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2173
• a: 14.389 ± 0.007 Å
• b: 16.543 ± 0.008 Å
• c: 27.721 ± 0.014 Å
• α: 90.112 ± 0.007°
• β: 95.046 ± 0.007°
• γ: 110.247 ± 0.007°
• Cell volume: 6163 ± 5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No