Information card for entry 2011053

Structure parameters

• Chemical name: 7-Methyl-3,7,11,17-tetraazabicyclo[11.3.1]-heptadeca-1(17),13,15-triene dihydrochloride monohydrate
• Formula: C14 H28 Cl2 N4 O
• Calculated formula: C14 H28 Cl2 N4 O
• SMILES: [Cl-].[Cl-].O.n1c2cccc1C[NH2+]CCCN(CCC[NH2+]C2)C
• 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: 16.7683 ± 0.0003 Å
• b: 9.7089 ± 0.0002 Å
• c: 11.116 ± 0.002 Å
• α: 90°
• β: 90.9963 ± 0.0011°
• γ: 90°
• Cell volume: 1809.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes