Information card for entry 4509881

Structure parameters

• Chemical name: 1,3-Benzenediol-diethyl N,N'-(1,3-phenylene)dioxalamate complex
• Formula: C74 H82 N8 O30
• Calculated formula: C74 H82 N8 O30
• SMILES: c1(cc(ccc1)NC(=O)C(=O)OCC)NC(=O)C(=O)OCC.c1(cc(ccc1)O)O.c1(cc(ccc1)NC(=O)C(=O)OCC)NC(=O)C(=O)OCC.c1(cc(ccc1)O)O.c1(cc(ccc1)NC(=O)C(=O)OCC)NC(=O)C(=O)OCC.c1(cc(ccc1)O)O.c1(cc(ccc1)NC(=O)C(=O)OCC)NC(=O)C(=O)OCC
• 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: 15.1465 ± 0.0004 Å
• b: 17.4664 ± 0.0006 Å
• c: 17.4943 ± 0.0005 Å
• α: 113.765 ± 0.003°
• β: 108.654 ± 0.002°
• γ: 98.054 ± 0.002°
• Cell volume: 3815.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.105
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.277
• Weighted residual factors for all reflections included in the refinement: 0.2962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No