Information card for entry 4084691

Structure parameters

• Formula: C38 H32 N2 S4
• Calculated formula: C38 H32 N2 S4
• SMILES: c1(c(CCCC)nc(c2nc(c(c3cccc4c3sc3c4cccc3)s2)CCCC)s1)c1cccc2c1sc1c2cccc1
• 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: 11.4651 ± 0.0011 Å
• b: 18.3799 ± 0.0017 Å
• c: 23.704 ± 0.002 Å
• α: 95.705 ± 0.002°
• β: 93.529 ± 0.002°
• γ: 90.488 ± 0.002°
• Cell volume: 4960.4 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1738
• Residual factor for significantly intense reflections: 0.1204
• Weighted residual factors for significantly intense reflections: 0.3017
• Weighted residual factors for all reflections included in the refinement: 0.3408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No