Information card for entry 2210516

Structure parameters

• Chemical name: 3,3'-(3,6-dihydroxy-p-phenylene)bis(4,7-dihydroxy-2H-chromen-2-one) dimethylformamide trisolvate
• Formula: C33 H35 N3 O13
• Calculated formula: C33 H35 N3 O13
• SMILES: Oc1ccc2c(c1)oc(=O)c(c2O)c1c(O)ccc(c1c1c(=O)oc2c(c1O)ccc(c2)O)O.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: 3,3'-(3,6-Dihydroxy-<i>p</i>-phenylene)bis(4,7-dihydroxy-2<i>H</i>-chromen-2-one) dimethylformamide trisolvate
• Authors of publication: Shen, Qiong; Zeng, Ming-Hua; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4732 - o4733
• a: 11.3725 ± 0.0006 Å
• b: 14.052 ± 0.0008 Å
• c: 20.535 ± 0.001 Å
• α: 90°
• β: 97.058 ± 0.001°
• γ: 90°
• Cell volume: 3256.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes