Information card for entry 2017041

Structure parameters

• Chemical name: 4-(1-{[4-(dimethylamino)benzylidene]hydrazono}ethyl)benzene-1,3-diol– 6-[(<i>E</i>)-1-{[4-(dimethylamino)benzylidene]hydrazino}ethylidene]-3- hydroxycyclohexa-2,4-dien-1-one (1/1)
• Formula: C34 H38 N6 O4
• Calculated formula: C34 H38 N6 O4
• SMILES: c1(ccc(c(c1)O)/C(=N/N=C/c1ccc(cc1)N(C)C)C)O.c1(ccc(c(c1)=O)=C(C)N/N=C/c1ccc(cc1)N(C)C)O
• Title of publication: Cocrystallization of two tautomers: 4-(1-{[4-(dimethylamino)benzylidene]hydrazono}ethyl)benzene-1,3-diol and 6-[(<i>E</i>)-1-{[4-(dimethylamino)benzylidene]hydrazino}ethylidene]-3-hydroxycyclohexa-2,4-dien-1-one (1/1)
• Authors of publication: Wu, Zhen-Hua; Ma, Jian-Ping; Wu, Xiang-Wen; Huang, Ru-Qi; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o128 - o130
• a: 11.872 ± 0.003 Å
• b: 9.63 ± 0.002 Å
• c: 28.441 ± 0.007 Å
• α: 90°
• β: 71.932 ± 0.004°
• γ: 90°
• Cell volume: 3091.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes