Crystallography Open Database

Information card for entry 1552291

Preview

Coordinates	1552291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H31 Cl2 I N4 S
Calculated formula	C39 H31 Cl2 I N4 S
SMILES	s1c([n+](c2c1cccc2)C)/C=C/c1ccc(N(c2ccc(cc2)c2ccncc2)c2ccc(c3ccncc3)cc2)cc1.[I-].ClCCl
Title of publication	Charge-Driven Tripod Somersault on DNA for Ratiometric Fluorescence Imaging of Small Molecules in Nucleus
Authors of publication	Wang, Kang-Nan; Cao, Qian; Liu, Liu-Yi; Zhao, Zi-Jian; Liu, Wen-Ting; Zhou, Dan-Jie; Tan, Caiping; Xia, Wei; Ji, Liangnian; Mao, Zong-Wan
Journal of publication	Chemical Science
Year of publication	2019
a	9.9365 ± 0.0003 Å
b	10.4295 ± 0.0003 Å
c	18.8256 ± 0.0005 Å
α	94.895 ± 0.002°
β	96.163 ± 0.002°
γ	115.854 ± 0.003°
Cell volume	1726.38 ± 0.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1033
Residual factor for significantly intense reflections	0.0936
Weighted residual factors for significantly intense reflections	0.2586
Weighted residual factors for all reflections included in the refinement	0.2763
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218053 (current)	2019-09-07	cif/ Adding structures of 1552291 via cif-deposit CGI script.	1552291.cif