Information card for entry 8105941

Structure parameters

• Formula: C22.3333 H16.3333 Cl N2 O6
• Calculated formula: C22.3333 H16.3333 Cl N2 O6
• SMILES: ClC(Cl)Cl.O=c1oc2c(cc1)cc1ccoc1c2OC/C=C(/C=N/OC(=O)c1ccncc1)C
• Title of publication: The crystal structure of (1E,2E)-2-methyl-4-((7-oxo-7H-furo[3,2-g]chromen-9-yl)oxy)but-2-enal O-isonicotinoyl oxime–trichloromethane (3/1), C67H49Cl3N6O18
• Authors of publication: Yu, Xiang; Yang, Xu-Li; Zhao, You-Fang; Qin, Yan; Yan, Jing; Chen, Ya-Fang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1073 - 1075
• a: 12.3281 ± 0.0004 Å
• b: 15.8887 ± 0.0005 Å
• c: 16.9037 ± 0.0006 Å
• α: 89.015 ± 0.002°
• β: 77.885 ± 0.003°
• γ: 72.021 ± 0.003°
• Cell volume: 3075.2 ± 0.19 ų
• Cell temperature: 291.2 ± 0.3 K
• Ambient diffraction temperature: 291.2 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No