Information card for entry 4034852

Structure parameters

• Formula: C22 H15 Cl3 N2 S
• Calculated formula: C22 H15 Cl3 N2 S
• SMILES: S=C1Nc2c(c3c(cc2)cccc3)c2c3ccccc3ccc2N1.C(Cl)(Cl)Cl
• 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: 8.7721 ± 0.0006 Å
• b: 10.9916 ± 0.0007 Å
• c: 11.762 ± 0.0008 Å
• α: 71.533 ± 0.002°
• β: 76.722 ± 0.002°
• γ: 68.484 ± 0.002°
• Cell volume: 992.41 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No