Information card for entry 4034853

Structure parameters

• Formula: C13.28571 H10.42857 N2.14286 S
• Calculated formula: C13.2857 H10.4286 N2.14286 S
• SMILES: S=C1Nc2ccccc2c2ccccc2N1.N#CC
• Title of publication: Exploring the Conversion of Macrocyclic 2,2'-Biaryl Bis(thioureas) into Cyclic Monothioureas: An Experimental and Computational Investigation.
• Authors of publication: Alajarin, Mateo; Lopez-Leonardo, Carmen; Orenes, Raul-Angel; Pastor, Aurelia; Sanchez-Andrada, Pilar; Vidal, Angel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 14022 - 14035
• a: 19.3518 ± 0.001 Å
• b: 16.6426 ± 0.0009 Å
• c: 26.0808 ± 0.0014 Å
• α: 90°
• β: 103.78 ± 0.002°
• γ: 90°
• Cell volume: 8157.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No