Information card for entry 2005021

Structure parameters

• Common name: 3,7,10-tribenzyl-3,7,10-triaza[3.3.3]propellane
• Formula: C29 H33 N3
• Calculated formula: C29 H33 N3
• SMILES: c1ccc(cc1)CN1CC23C(C1)(CN(C3)Cc1ccccc1)CN(C2)Cc1ccccc1
• 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: 11.354 ± 0.005 Å
• b: 11.354 ± 0.005 Å
• c: 11.354 ± 0.005 Å
• α: 107.21 ± 0.05°
• β: 107.21 ± 0.05°
• γ: 107.21 ± 0.05°
• Cell volume: 1211.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.1153
• Goodness-of-fit parameter for all reflections: 1.131
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No