Information card for entry 7216247

Structure parameters

• Formula: C26 H31 N4 O5 P S2
• Calculated formula: C26 H31 N4 O5 P S2
• SMILES: P(=S)(OC(C)C)(OC(C)C)NC(=S)Nc1cccc(/N=C/c2c(cccc2)O)n1.c1(ccccc1C=O)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: 6.8774 ± 0.0005 Å
• b: 14.6409 ± 0.0014 Å
• c: 15.1569 ± 0.0012 Å
• α: 70.775 ± 0.008°
• β: 89.447 ± 0.006°
• γ: 83.841 ± 0.007°
• Cell volume: 1432.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No