Information card for entry 2202679

Structure parameters

• Common name: none
• Chemical name: 1,4,8,11-Tetrabenzyl-6,13-dimethylene-1,4,8,11-tetraazacyclotetradecane- 2,3,9,10-tetraone
• Formula: C40 H40 N4 O4
• Calculated formula: C40 H40 N4 O4
• SMILES: C=C1CN(Cc2ccccc2)C(=O)C(=O)N(CC(=C)CN(C(=O)C(=O)N(C1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• Title of publication: 1,4,8,11-Tetrabenzyl-6,13-dimethylene-1,4,8,11-tetraazacyclotetradecane-2,3,9,10-tetraone
• Authors of publication: Gilardi, Richard; Evans, Robin N.; Dave, Paritosh R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1126 - o1127
• a: 9.9969 ± 0.0003 Å
• b: 9.3366 ± 0.0003 Å
• c: 18.672 ± 0.0006 Å
• α: 90°
• β: 90.758 ± 0.002°
• γ: 90°
• Cell volume: 1742.64 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes