Information card for entry 2225162

Structure parameters

• Chemical name: Dibenzyl 3,3'-diethyl-4,4'-dimethyl-2,2'-methylenebis(pyrrole-5-carboxylate)
• Formula: C31 H34 N2 O4
• Calculated formula: C31 H34 N2 O4
• SMILES: O=C(OCc1ccccc1)c1[nH]c(c(c1C)CC)Cc1[nH]c(c(c1CC)C)C(=O)OCc1ccccc1
• Title of publication: Dibenzyl 3,3'-diethyl-4,4'-dimethyl-2,2'-methylenebis(pyrrole-5-carboxylate)
• Authors of publication: Kim, Hee-Joon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o566
• a: 14.2002 ± 0.0009 Å
• b: 7.922 ± 0.0005 Å
• c: 25.0939 ± 0.0016 Å
• α: 90°
• β: 104.373 ± 0.003°
• γ: 90°
• Cell volume: 2734.6 ± 0.3 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes