Information card for entry 8105933

Structure parameters

• Formula: C26.5 H19 Cl F3 N3 O7 S
• Calculated formula: C26.5 H19 Cl F3 N3 O7 S
• SMILES: C1/C(=C\c2cc(ccc2)N(=O)=O)C(=O)C(=C\c2cc(ccc2)N(=O)=O)\CN1S(=O)(=O)c1ccc(cc1)C(F)(F)F.C(Cl)Cl
• Title of publication: Crystal structure of (3E,5E)-3,5-bis(3-nitrobenzylidene)-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidin-4-one — dichloromethane (2/1), C53H38Cl2F6N6O14S2
• Authors of publication: Sun, Yue; Wang, Shu-Xia; Hou, Gui-Ge
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1047 - 1049
• a: 12.1975 ± 0.0006 Å
• b: 13.9973 ± 0.0007 Å
• c: 16.3818 ± 0.001 Å
• α: 69.365 ± 0.005°
• β: 76.62 ± 0.005°
• γ: 77.292 ± 0.004°
• Cell volume: 2516.8 ± 0.3 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 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: 0.0715
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No