Information card for entry 2206470

Structure parameters

• Common name: N,N'-Bis(N,N-dimethyl-p-toluidine)bis(ethoxycarbonyl)glycoluril
• Chemical name: Diethyl 4,8-dioxo-2,6-di-p-tolyl-1,3,5,7-tetrahydro-2,3a,4a,6,7a,8a- hexaazacyclopenta[def]fluorene-8b,8c-dicarboxylate
• Formula: C28 H32 N6 O6
• Calculated formula: C28 H32 N6 O6
• SMILES: Cc1ccc(cc1)N1CN2C(=O)N3C4(C2(C(=O)OCC)N(C1)C(=O)N4CN(C3)c1ccc(cc1)C)C(=O)OCC
• Title of publication: <i>N</i>,<i>N</i>'-Bis(<i>N</i>,<i>N</i>-dimethyl-<i>p</i>-toluidine)bis(ethoxycarbonyl)glycoluril
• Authors of publication: Yin, Guo-Dong; Zhou, Bao-Han; Chen, Yun-Feng; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2632 - o2634
• a: 9.7963 ± 0.0007 Å
• b: 11.3007 ± 0.0008 Å
• c: 24.0399 ± 0.0017 Å
• α: 90°
• β: 93.922 ± 0.001°
• γ: 90°
• Cell volume: 2655.1 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes