Information card for entry 2240431

Structure parameters

• Chemical name: Diethyl 2,2'-[((1<i>E</i>,1'<i>E</i>)-{[(1<i>R</i>,4<i>R</i>)-cyclohexane-1,4-diyl]bis(azanylylidene)}bis(methanylylidene))bis(1<i>H</i>-pyrrole-2,1-diyl)]diacetate
• Formula: C24 H32 N4 O4
• Calculated formula: C24 H32 N4 O4
• SMILES: C(=N\C1CCC(/N=C/c2cccn2CC(=O)OCC)CC1)/c1n(CC(=O)OCC)ccc1
• Title of publication: Crystal structure of diethyl 2,2'-[((1<i>E</i>,1'<i>E</i>)-{[(1<i>R</i>,4<i>R</i>)-cyclohexane-1,4-diyl]bis(azanylylidene)}bis(methanylylidene))bis(1<i>H</i>-pyrrole-2,1-diyl)]diacetate
• Authors of publication: Alshawi, Jasim; Yousif, Muoayed; Zangana, Karzan H.; 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: 3
• Pages of publication: o165 - o166
• a: 8.5531 ± 0.0006 Å
• b: 8.8379 ± 0.0007 Å
• c: 9.6492 ± 0.0009 Å
• α: 115.166 ± 0.009°
• β: 92.105 ± 0.007°
• γ: 113.288 ± 0.008°
• Cell volume: 587.68 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes