Information card for entry 2009323

Structure parameters

• Chemical name: Dimethyl-2-(6-benzyloxy-2-methylthio-4-pyrimidinyl)imino-3-(triphenyl- λ^5^-phosphanylidene)succinate
• Formula: C36 H32 N3 O5 P S
• Calculated formula: C36 H32 N3 O5 P S
• SMILES: n1c(SC)nc(OCc2ccccc2)cc1/N=C(C(=O)OC)/C(C(=O)OC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dimethyl 2-(6-benzyloxy-2-methylthiopyrimidin-4-yl)imino-3-(triphenyl-λ^5^-phosphanylidene)succinate
• Authors of publication: Cobo, Justo; Molina, Sebastián; Sánchez, Adolfo; Nogueras, Manuel; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: IUC9900150
• a: 10.4027 ± 0.0002 Å
• b: 11.5682 ± 0.0002 Å
• c: 14.9296 ± 0.0003 Å
• α: 77.0833 ± 0.0013°
• β: 72.0218 ± 0.0012°
• γ: 85.2316 ± 0.0011°
• Cell volume: 1665.48 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.065
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes