Information card for entry 2240524

Structure parameters

• Chemical name: Diethyl 3,3'-{2,2'-(1<i>E</i>)-[1,4-phenylenebis(azan-1-yl-1-ylidene)]bis(methan-1-yl-1-ylidene)bis(1<i>H</i>-pyrrole-2,1-diyl)}dipropanoate
• Formula: C26 H30 N4 O4
• Calculated formula: C26 H30 N4 O4
• SMILES: c1(ccc(cc1)/N=C/c1cccn1CCC(=O)OCC)/N=C/c1n(CCC(=O)OCC)ccc1
• Title of publication: Crystal structure of diethyl 3,3'-{2,2'-(1<i>E</i>)-[1,4-phenylenebis(azan-1-yl-1-ylidene)]bis(methan-1-yl-1-ylidene)bis(1<i>H</i>-pyrrole-2,1-diyl)}dipropanoate
• Authors of publication: Alshawi, Jasim; Yousif, Muoayed; Timco, Gregore; Vitorica Yrezabal, Inigo J.; Winpenny, Richard; Al-Jeboori, Mohamad J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o259 - o260
• a: 21.6153 ± 0.001 Å
• b: 8.1227 ± 0.0004 Å
• c: 13.9404 ± 0.0008 Å
• α: 90°
• β: 94.395 ± 0.005°
• γ: 90°
• Cell volume: 2440.4 ± 0.2 ų
• Cell temperature: 150.04 ± 0.11 K
• Ambient diffraction temperature: 150.04 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes