Information card for entry 2021615

Structure parameters

• Chemical name: Dibutyl 5,5'-(pentane-3,3-diyl)bis(1<i>H</i>-pyrrole-5-carboxylate)
• Formula: C23 H34 N2 O4
• Calculated formula: C23 H34 N2 O4
• SMILES: O=C(OCCCC)c1[nH]c(C(CC)(CC)c2[nH]c(cc2)C(=O)OCCCC)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of dibutyl 5,5′-(pentane-3,3-diyl)bis(1H-pyrrole-5-carboxylate)
• Authors of publication: Wang, Haijing; Yin, Zhenming
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 711
• a: 14.358 ± 0.006 Å
• b: 17.333 ± 0.007 Å
• c: 38.902 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9681 ± 7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes