Information card for entry 2218814

Structure parameters

• Chemical name: 2-(6-diethylamino-3-diethyliminio-3H-xanthen-9-yl)benzoate‒ethyl 3,4,5-trihydroxybenzoate (1/1)
• Formula: C37 H40 N2 O8
• Calculated formula: C37 H40 N2 O8
• SMILES: O1C2=CC(=[N+](CC)CC)C=CC2=C(c2c1cc(N(CC)CC)cc2)c1ccccc1C(=O)[O-].Oc1cc(cc(O)c1O)C(=O)OCC
• Title of publication: A low-temperature phase of the 1:1 complex of 2-(6-diethylamino-3-diethyliminio-3<i>H</i>-xanthen-9-yl)benzoate with ethyl gallate at 93K
• Authors of publication: Mizuguchi, Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1238 - o1239
• a: 11.3689 ± 0.0002 Å
• b: 16.3654 ± 0.0003 Å
• c: 17.6518 ± 0.0003 Å
• α: 94.176 ± 0.0007°
• β: 96.144 ± 0.0007°
• γ: 93.779 ± 0.0007°
• Cell volume: 3247.69 ± 0.1 ų
• Cell temperature: 93 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 significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes