Information card for entry 7217378

Structure parameters

• Formula: C19 H24 Cl N4 O3 P S2
• Calculated formula: C19 H24 Cl N4 O3 P S2
• SMILES: S=P(OC(C)C)(OC(C)C)NC(=S)Nc1cccc(n1)/N=C/c1c(ccc(c1)Cl)O
• Title of publication: N-Salicylidene aniline derivatives based on the N′-thiophosphorylated thiourea scaffold
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Bolte, Michael; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 30
• Pages of publication: 7053
• a: 8.5874 ± 0.0007 Å
• b: 11.9114 ± 0.0014 Å
• c: 12.8574 ± 0.0015 Å
• α: 98.428 ± 0.01°
• β: 109.104 ± 0.009°
• γ: 96.547 ± 0.008°
• Cell volume: 1210.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216248
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No