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Information card for entry 2017041
Preview
Coordinates | 2017041.cif |
---|---|
Structure factors | 2017041.hkl |
Original IUCr paper | HTML |
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) |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2017041.html
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