Information card for entry 1542468

Structure parameters

• Chemical name: Diethyl 2,2'-({[1,4-phenylenebis(azanediyl)]bis(methylene)}bis(1<i>H</i>-pyrrole-2,1-diyl))diacetate
• Formula: C24 H30 N4 O4
• Calculated formula: C24 H30 N4 O4
• SMILES: O(C(=O)Cn1c(ccc1)CNc1ccc(NCc2n(ccc2)CC(=O)OCC)cc1)CC
• Title of publication: Diethyl 2,2'-({[1,4-phenylenebis(azanediyl)]bis(methylene)}bis(1<i>H</i>-pyrrole-2,1-diyl))diacetate
• Authors of publication: Alshawi, Jasim; Yousif, Muoayed; Timco, Grigore; Zangana, Karzan H.; Winpenny, Richard; Al-Jeboori, Mohamad J.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160046
• a: 8.1476 ± 0.0002 Å
• b: 17.6289 ± 0.0004 Å
• c: 8.8692 ± 0.0003 Å
• α: 90°
• β: 114.835 ± 0.004°
• γ: 90°
• Cell volume: 1156.1 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes