Crystallography Open Database

Information card for entry 7020036

7020035 << 7020036 >> 7020037

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Structure parameters

Formula	C64 H56 Cu2 N20 O20
Calculated formula	C64 H56 Cu2 N20 O20
SMILES	c12c(ccc(c2)OC)[N]2=Nc3c(O[Cu]42([N](=Nc2c(n(c(=O)c(c2C)C#N)CC)O4)c2c(N(=O)=O)cc(OC)cc2)[O]=N1=O)n(c(=O)c(c3C)C#N)CC
Title of publication	Azo-hydrazone tautomerism observed from UV-vis spectra by pH control and metal-ion complexation for two heterocyclic disperse yellow dyes.
Authors of publication	Chen, Xiao-Chun; Tao, Tao; Wang, Yin-Ge; Peng, Yu-Xin; Huang, Wei; Qian, Hui-Fen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	36
Pages of publication	11107 - 11115
a	11.654 ± 0.001 Å
b	12.926 ± 0.001 Å
c	13.271 ± 0.001 Å
α	76.991 ± 0.001°
β	72.708 ± 0.001°
γ	65.931 ± 0.001°
Cell volume	1730.4 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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