Information card for entry 7051532

Structure parameters

• Formula: C20 H18 N4 S2
• Calculated formula: C20 H18 N4 S2
• SMILES: c1ccccc1NC(=S)Nc1ccccc1NC(=S)Nc1ccccc1
• Title of publication: Carboxylate complexation by a family of easy-to-make ortho-phenylenediamine based bis-ureas: studies in solution and the solid state
• Authors of publication: Brooks, Simon J.; Edwards, Peter R.; Gale, Philip A.; Light, Mark E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 65
• a: 7.9841 ± 0.0003 Å
• b: 26.3041 ± 0.0011 Å
• c: 8.9855 ± 0.0002 Å
• α: 90°
• β: 103.535 ± 0.002°
• γ: 90°
• Cell volume: 1834.68 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1028
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No