Information card for entry 7119626

Structure parameters

• Formula: C36 H31 N3 O
• Calculated formula: C36 H31 N3 O
• SMILES: n1(c2c3c(c4n(c5cc4c2cc1c1ccccc1c1n(c(cc1)c1c5cccc1)C)C)cccc3)C.CC(=O)C
• Title of publication: Exploring the "fold-in" strategy toward the construction of a highly-strained triazasumanene skeleton.
• Authors of publication: Chen, Fengkun; Tanaka, Takayuki; Osuka, Atsuhiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 2705 - 2708
• a: 12.811 ± 0.005 Å
• b: 11.964 ± 0.005 Å
• c: 18.267 ± 0.007 Å
• α: 90°
• β: 102.187 ± 0.008°
• γ: 90°
• Cell volume: 2736.7 ± 1.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No