Crystallography Open Database

Information card for entry 7151892

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Structure parameters

Formula	C39 H38 N4 O5
Calculated formula	C39 H38 N4 O5
SMILES	O=C1N(/N=C/c2c(=O)c3cc(OC)ccc3oc2)C2(c3c(Oc4c2ccc(c4)N(CC)CC)cc(cc3)N(CC)CC)c2c1cccc2
Title of publication	Synthesis, crystal structure and living cell imaging of a Cu2±specific molecular probe
Authors of publication	Liu, Wei-Yong; Li, Hai-Ying; Zhao, Bao-Xiang; Miao, Jun-Ying
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2011
Journal volume	9
Journal issue	13
Pages of publication	4802
a	15.475 ± 0.006 Å
b	12.2 ± 0.004 Å
c	18.441 ± 0.007 Å
α	90°
β	107.63 ± 0.007°
γ	90°
Cell volume	3318 ± 2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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