Information card for entry 7105601

Structure parameters

• Formula: C18 H18 N18
• Calculated formula: C18 H18 N18
• SMILES: N#N=N[C@@H]1c2c3c(c4c(c2[C@@H](N=N#N)CC1)[C@@H](N=N#N)CC[C@@H]4N=N#N)[C@@H](N=N#N)CC[C@@H]3N=N#N.N#N=N[C@H]1c2c3c(c4c(c2[C@H](N=N#N)CC1)[C@H](N=N#N)CC[C@H]4N=N#N)[C@H](N=N#N)CC[C@H]3N=N#N
• Title of publication: A novel class of C3d symmetrical molecules synthesized by a six-fold substitution from 1,4,5,8,9,12-hexabromododecahydrotriphenylene.
• Authors of publication: Wei, Junfa; Gao, Yanni; Ma, Xiaoyan; Jia, Xiaowei; Shi, Xianying; Chen, Zhanguo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3738 - 3740
• a: 17.28 ± 0.006 Å
• b: 10.589 ± 0.004 Å
• c: 11.979 ± 0.005 Å
• α: 90°
• β: 94.513 ± 0.008°
• γ: 90°
• Cell volume: 2185.1 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1492
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No