Information card for entry 7228670

Structure parameters

• Formula: C18 H24 N6 O4
• Calculated formula: C18 H24 N6 O4
• SMILES: O=C(N)N.O=C(N)N.OC(=O)c1c(/N=C/c2ccc(N(C)C)cc2)cccc1
• Title of publication: Remarkable dielectric properties of 1 : 2 inter-molecular compound of 2-(4-(dimethylamino) benzylideneamino) benzoic acid and urea due to excited-state intramolecular proton transfer
• Authors of publication: Rai, U. S.; Singh, Manjeet; Rai, R. N.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 55
• Pages of publication: 34382
• a: 5.1034 ± 0.0011 Å
• b: 18.336 ± 0.005 Å
• c: 20.348 ± 0.005 Å
• α: 90°
• β: 95.3 ± 0.02°
• γ: 90°
• Cell volume: 1895.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1428
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No