Information card for entry 2104805

Structure parameters

• Common name: tert-butyltr\:oger's base
• Chemical name: S,S-2,8-bis(tert-butyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine
• Formula: C23 H30 N2
• Calculated formula: C23 H30 N2
• SMILES: CC(c1ccc2c(c1)CN1CN2Cc2c1ccc(c2)C(C)(C)C)(C)C
• Title of publication: Structures of alkyl-substituted Tröger's base derivatives illustrate the importance of <i>Z</i>' for packing in the absence of strong crystal synthons
• Authors of publication: Vande Velde, Christophe M. L.; Tylleman, Benoît; Zeller, Matthias; Sergeyev, Sergey
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: 472 - 481
• a: 28.37 ± 0.002 Å
• b: 6.6841 ± 0.0005 Å
• c: 21.6271 ± 0.0016 Å
• α: 90°
• β: 105.94 ± 0.001°
• γ: 90°
• Cell volume: 3943.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes