Information card for entry 2311289

Structure parameters

• Chemical name: [(<i>E</i>)-({2-[3-(2-{(1<i>E</i>)-[(Carbamothioylamino)imino]methyl}phenoxy)propoxy]phenyl}methylidene)amino]thiourea
• Formula: C19 H22 N6 O2 S2
• Calculated formula: C19 H22 N6 O2 S2
• SMILES: S=C(N/N=C/c1ccccc1OCCCOc1c(/C=N/NC(=S)N)cccc1)N
• Title of publication: Crystal structure of [(E)-({2-[3-(2-{(1E)-[(carbamo-thioyl-amino)-imino]-meth-yl}phen-oxy)prop-oxy]phen-yl}methyl-idene)amino]-thio-urea with an unknown solvate.
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Younes, Sabry H. H.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 7
• Pages of publication: o530 - 1
• a: 19.3941 ± 0.0005 Å
• b: 12.711 ± 0.0003 Å
• c: 10.145 ± 0.0003 Å
• α: 90°
• β: 103.306 ± 0.002°
• γ: 90°
• Cell volume: 2433.79 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1116
• 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