Information card for entry 2223835

Structure parameters

• Chemical name: Benzyl 3-(10-oxo-9,10-dihydrophenanthren-9-ylidene)dithiocarbazate
• Formula: C22 H16 N2 O S2
• Calculated formula: C22 H16 N2 O S2
• SMILES: C\1(=N\NC(=S)SCc2ccccc2)c2ccccc2c2ccccc2C1=O
• Title of publication: Benzyl 3-(10-oxo-9,10-dihydrophenanthren-9-ylidene)dithiocarbazate
• Authors of publication: Liu, Qiao-Ru; Chu, Song-Mao; Zhao, Gan-Qing; Chen, Li-Hua; Han, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2853
• a: 14.4945 ± 0.0019 Å
• b: 5.6978 ± 0.0007 Å
• c: 22.816 ± 0.003 Å
• α: 90°
• β: 93.61 ± 0.002°
• γ: 90°
• Cell volume: 1880.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes