Information card for entry 4084692

Structure parameters

• Formula: C50 H42 N4 S2
• Calculated formula: C50 H42 N4 S2
• SMILES: c1(c(nc(s1)c1nc(c(c2ccc3c(c2)c2c(n3c3ccccc3)cccc2)s1)CCCC)CCCC)c1cc2c(cc1)n(c1c2cccc1)c1ccccc1
• 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: 8.3291 ± 0.0014 Å
• b: 10.8951 ± 0.0019 Å
• c: 12.605 ± 0.002 Å
• α: 97.96 ± 0.003°
• β: 103.41 ± 0.003°
• γ: 111.124 ± 0.003°
• Cell volume: 1006.3 ± 0.3 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: 0.0563
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No