Information card for entry 2011054

Structure parameters

• Chemical name: 7-Methyl-3,7,11,17-tetraazabicyclo[11.3.1]-heptadeca-1(17),13,15-triene trihydrochloride
• Formula: C14 H27 Cl2.826 N4.174 O0.522
• Calculated formula: C14 H27 Cl2.826 N4.174 O0.522
• Title of publication: Two hydrochlorides of 7-methyl-3,7,11,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
• Authors of publication: Lodeiro, Carlos; Bastida, Rufina; Macías, Alejandro; Rodríguez, Adolfo; Saint-Maurice, Andre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: e255 - e256
• a: 10.7592 ± 0.0003 Å
• b: 10.8825 ± 0.0003 Å
• c: 15.4988 ± 0.0003 Å
• α: 90°
• β: 93.9033 ± 0.0013°
• γ: 90°
• Cell volume: 1810.5 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.117
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes