Information card for entry 2005022

Structure parameters

• Common name: 3-p-tolyl-7,10-dibenzyl3,7,10-triaza[3.3.3]propellane
• Formula: C29 H33 N3
• Calculated formula: C29 H33 N3
• SMILES: C123CN(CC1(CN(C2)Cc1ccccc1)CN(C3)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Comparison of the Geometries of 3,7,10-Tribenzyl-3,7,10-triaza[3.3.3]propellane, (1), 7,10-Dibenzyl-3-<i>p</i>-tolyl-3,7,10-triaza[3.3.3]propellane, (2), and 7,10-Dibenzyl-3-oxa-7,10-diaza[3.3.3]propellane, (3)
• Authors of publication: Herbstein, F. H.; Kapon, M.; Reisner, G. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1539 - 1543
• a: 13.283 ± 0.007 Å
• b: 11.748 ± 0.006 Å
• c: 8.533 ± 0.004 Å
• α: 103.94 ± 0.05°
• β: 96.87 ± 0.05°
• γ: 104.87 ± 0.05°
• Cell volume: 1225.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.1365
• Weighted residual factors for significantly intense reflections: 0.1159
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.184
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No