Information card for entry 2015686

Structure parameters

• Common name: bba-py
• Chemical name: 7,7-dimethyl-7,8-dihydro-5H-dibenzo[e,i][1,4,8] triazacycloundecine-6,9,15(14H)-trione pyridine solvate
• Formula: C23 H22 N4 O3
• Calculated formula: C23 H22 N4 O3
• SMILES: O=C1Nc2ccccc2C(=O)NC(C(=O)Nc2ccccc12)(C)C.n1ccccc1
• Title of publication: 7,7-Dimethyl-5<i>H</i>-dibenzo[<i>e</i>,<i>i</i>][1,4,8]triazacycloundecine-6,9,15(7<i>H</i>,8<i>H</i>,14<i>H</i>)-trione pyridine solvate
• Authors of publication: Morris, James C.; Gordon-Wylie, Scott W.; Clark, George R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o674 - o676
• a: 12.107 ± 0.002 Å
• b: 11.05 ± 0.002 Å
• c: 14.627 ± 0.003 Å
• α: 90°
• β: 92.42 ± 0.03°
• γ: 90°
• Cell volume: 1955.1 ± 0.6 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes