Information card for entry 2011661

Structure parameters

• Chemical name: Bis(4-nitrobenzyl)maleonitriledithioether
• Formula: C18 H12 N4 O4 S2
• Calculated formula: C18 H12 N4 O4 S2
• SMILES: S(C(=C(SCc1ccc(N(=O)=O)cc1)/C#N)/C#N)Cc1ccc(cc1)N(=O)=O
• Title of publication: 2,3-Bis(4-nitrobenzylthio)maleonitrile
• Authors of publication: Ren, Xiao-Ming; Xu, Yan; Hu, Chuan-Jiang; Meng, Qing-Jin; Lu, Chang-Sheng; Wang, Hua-Ting
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1499 - 1500
• a: 29.456 ± 0.006 Å
• b: 15.44 ± 0.003 Å
• c: 8.19 ± 0.0016 Å
• α: 90°
• β: 99.52 ± 0.03°
• γ: 90°
• Cell volume: 3673.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes