Information card for entry 4509883

Structure parameters

• Chemical name: 4,6-di-tbutyl-1,3-benzenediol-diethyl N,N'-(1,3-phenylene)dioxalamate
• Formula: C29 H39 Cl3 N2 O8
• Calculated formula: C29 H39 Cl3 N2 O8
• Title of publication: Molecular Complexes of DiethylN,N′-1,3-Phenyldioxalamate and Resorcinols: Conformational Switching through Intramolecular Three-Centered Hydrogen-Bonding
• Authors of publication: González-González, Juan Saulo; Martínez-Martínez, Francisco J.; García-Báez, Efrén V.; Cruz, Alejandro; Morín-Sánchez, Luis M.; Rojas-Lima, Susana; Padilla-Martínez, Itzia I.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 628
• a: 15.8182 ± 0.0007 Å
• b: 18.9181 ± 0.0006 Å
• c: 11.3683 ± 0.0004 Å
• α: 90°
• β: 92.369 ± 0.004°
• γ: 90°
• Cell volume: 3399.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.2786
• Weighted residual factors for all reflections included in the refinement: 0.3207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No