Information card for entry 7110764

Structure parameters

• Chemical name: 1,7,8,11,12,15,16,24,31-Nonaaza-10,14,18-trioxo-8,9,12,13,16,17-hexahydro- 26,28,30-trinitro[6(3)](1,5,9)triphenyleno(1,3,5)cyclophane (1a)
• Formula: C33.5 H42 Cl N12 O12
• Calculated formula: C33.51 H42 Cl0.99 N12 O12
• Title of publication: Formation of a benzenetrienoid resonance structure in a cyclophane containing a trinitrotriaminobenzene unit
• Authors of publication: Wolff, J. Jens; Seibold, Uwe; Oeser, Thomas
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 1
• Pages of publication: 89
• a: 15.267 ± 0.003 Å
• b: 15.267 ± 0.003 Å
• c: 10.921 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2204.5 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.168
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No