Information card for entry 8105994

Structure parameters

• Formula: C25.5 H19 Cl F N3 O7 S
• Calculated formula: C25.5 H19 Cl F N3 O7 S
• SMILES: C1C(=C\c2cc(ccc2)N(=O)=O)/C(=O)/C(=C/c2cc(ccc2)N(=O)=O)CN1S(=O)(=O)c1ccc(cc1)F.C(Cl)Cl
• Title of publication: Crystal structure of (3E,5E)-1-((4-fluorophenyl)sulfonyl)-3,5-bis(3-nitrobenzylidene)piperidin-4-one — dichloromethane (2/1), C51H38Cl2F2N6O14S2
• Authors of publication: Zhao, Qin; Lin, Dong; Hou, Yun; Hou, Gui-Ge
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1245 - 1247
• a: 11.8987 ± 0.0006 Å
• b: 14.0939 ± 0.0008 Å
• c: 16.1915 ± 0.0009 Å
• α: 67.59 ± 0.005°
• β: 75.402 ± 0.005°
• γ: 77.522 ± 0.004°
• Cell volume: 2407.3 ± 0.2 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: 0.0789
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No