Information card for entry 4084695

Structure parameters

• Formula: C25 H24 Cl N2 O3 Re S4
• Calculated formula: C25 H24 Cl N2 O3 Re S4
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(Cl)[n]2c(c(c3cccs3)sc2c2[n]1c(c(c1cccs1)s2)CCCC)CCCC
• Title of publication: Tuning the Spectroscopic, Electrochemical, and Single-Crystal Conductance Properties of a Series of Rhenium-Containing Bithiazoles with Different Donor/Acceptor Hybrids
• Authors of publication: Tao, Tao; Qian, Hui-Fen; Huang, Wei; You, Xiao-Zeng
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5120
• a: 15.954 ± 0.003 Å
• b: 22.551 ± 0.005 Å
• c: 17.213 ± 0.004 Å
• α: 90°
• β: 114.606 ± 0.003°
• γ: 90°
• Cell volume: 5631 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No