Information card for entry 2016688

Structure parameters

• Chemical name: Dimethyl 6-[1,2-bis(methoxycarbonyl)-2-(triphenyl-λ^5^- phosphanylidene)ethylideneamino]-2-methylsulfanyl-3,4-pyridinedicarboxylate
• Formula: C34 H31 N2 O8 P S
• Calculated formula: C34 H31 N2 O8 P S
• SMILES: S(c1nc(/N=C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC)\C(=O)OC)cc(c1C(=O)OC)C(=O)OC)C
• Title of publication: Dimethyl 6-[1,2-bis(methoxycarbonyl)-2-(triphenyl-λ^5^-phosphanylidene)ethylideneamino]-2-methylsulfanyl-3,4-pyridinedicarboxylate forms a chain of hydrogen-bonded rings
• Authors of publication: Orozco, Fabián; Low, John N.; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o379 - o381
• a: 14.8046 ± 0.0012 Å
• b: 12.0095 ± 0.0012 Å
• c: 18.972 ± 0.0016 Å
• α: 90°
• β: 109.499 ± 0.008°
• γ: 90°
• Cell volume: 3179.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1043
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes