Information card for entry 7119625

Structure parameters

• Formula: C69 H42 Br12 Cl6 N6
• Calculated formula: C69 H42 Br12 Cl6 N6
• 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: 14.811 ± 0.004 Å
• b: 15.977 ± 0.004 Å
• c: 17.68 ± 0.006 Å
• α: 115.619 ± 0.007°
• β: 108.577 ± 0.008°
• γ: 91.4359 ± 0.0008°
• Cell volume: 3510.4 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No