Information card for entry 4122907

Structure parameters

• Formula: C19 H24 N4 S2
• Calculated formula: C19 H24 N4 S2
• SMILES: S=C1N(Cc2c(c(c(cc2C)C)CN2C(=S)N(C=C2)C)C)C=CN1C
• Title of publication: H2-Initiated Reversible Switching between Two-Dimensional Metallacycles and Three-Dimensional Cylinders.
• Authors of publication: Han, Ying-Feng; Zhang, Long; Weng, Lin-Hong; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14608
• a: 14.683 ± 0.006 Å
• b: 10.965 ± 0.004 Å
• c: 24.216 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3899 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No