Information card for entry 2014142

Structure parameters

• Common name: 2,6-Dibenzyl-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-s-indacene
• Chemical name: N,N'-di-N-benzylbispyrrolidino[3,4-5,6]pyrazine
• Formula: C22 H22 N4
• Calculated formula: C22 H22 N4
• SMILES: c1ccc(cc1)CN1Cc2c(C1)nc1c(n2)CN(C1)Cc1ccccc1
• Title of publication: 2,6-Dibenzyl-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-<i>s</i>-indacene and 2,6-bis(4-methoxybenzyl)-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-<i>s</i>-indacene
• Authors of publication: Gilles Gasser; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o514 - o516
• a: 36.228 ± 0.003 Å
• b: 5.5729 ± 0.0006 Å
• c: 8.9677 ± 0.0007 Å
• α: 90°
• β: 96.205 ± 0.009°
• γ: 90°
• Cell volume: 1799.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes