Information card for entry 2243424

Structure parameters

• Chemical name: 3',6'-Bis(diethylamino)-2-[(2-hydroxybenzylidene)amino]spiro[isoindoline-1,9'-xanthen]-3-one
• Formula: C35 H36 N4 O3
• Calculated formula: C35 H36 N4 O3
• SMILES: O1c2c(C3(N(/N=C/c4c(O)cccc4)C(=O)c4c3cccc4)c3c1cc(N(CC)CC)cc3)ccc(N(CC)CC)c2
• Title of publication: Crystal structure, Hirshfeld surface analysis and computational study of a rhodamine B–salicylaldehyde Schiff base derivative
• Authors of publication: Suramitr, Songwut; Teanwarawat, Jitpinan; Ithiapa, Nuttapong; Wattanathana, Worawat; Suramitr, Anwaraporn
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1027 - 1032
• a: 9.3903 ± 0.0007 Å
• b: 26.8178 ± 0.0019 Å
• c: 11.5639 ± 0.0008 Å
• α: 90°
• β: 101.635 ± 0.002°
• γ: 90°
• Cell volume: 2852.3 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0416
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes