Information card for entry 7206311

Structure parameters

• Chemical name: N,N-Bis[(2-(2-hydroxyethylamino)oxalyl)]-1,3- (5-tertbuthyl-2-methoxy)phenylenediamine
• Formula: C19 H28 N4 O7
• Calculated formula: C19 H28 N4 O7
• SMILES: O=C(Nc1c(OC)c(NC(=O)C(=O)NCCO)cc(c1)C(C)(C)C)C(=O)NCCO
• Title of publication: Supramolecular architectures of conformationally controlled 1,3-phenyl-dioxalamic molecular clefts through hydrogen bonding and steric restraints
• Authors of publication: González-González, Juan Saulo; Martínez-Martínez, Francisco Javier; Peraza Campos, Ana Lilia; de Jesus Rosales-Hoz, Maria; García-Báez, Efrén V.; Padilla-Martínez, Itzia I.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4748
• a: 13.066 ± 0.003 Å
• b: 24.384 ± 0.005 Å
• c: 13.303 ± 0.003 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 4238.4 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No