Information card for entry 7216249

Structure parameters

• Formula: C19 H24 Br N4 O3 P S2
• Calculated formula: C19 H24 Br N4 O3 P S2
• SMILES: Brc1ccc(c(/C=N/c2cccc(NC(=S)NP(=S)(OC(C)C)OC(C)C)n2)c1)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: 8.5957 ± 0.0013 Å
• b: 11.821 ± 0.002 Å
• c: 12.807 ± 0.002 Å
• α: 98.558 ± 0.015°
• β: 108.643 ± 0.015°
• γ: 97.79 ± 0.015°
• Cell volume: 1195.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No