Information card for entry 1553592

Structure parameters

• Formula: C44 H58 N2 Se2 Si4
• Calculated formula: C44 H58 N2 Se2 Si4
• SMILES: [se]1c2cc([Si](C)(C)C)c3n(c4c5c3c2c2c1cc([Si](C)(C)C)c1n(c3c([Si](C)(C)C)cc6[se]c(cc4[Si](C)(C)C)c5c6c3c21)CCCC)CCCC
• Title of publication: Quasi-planar diazadithio and diazodiseleno[8]circulenes: synthesis, structures and properties
• Authors of publication: Xiong, Xiaodong; Deng, Chun-Lin; Li, Zhiming; Peng, Xiao-Shui; Wong, Henry N. C.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 682
• a: 14.2771 ± 0.0002 Å
• b: 14.228 ± 0.0002 Å
• c: 22.6224 ± 0.0004 Å
• α: 90°
• β: 99.427 ± 0.001°
• γ: 90°
• Cell volume: 4533.33 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1114
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No