Crystallography Open Database

Information card for entry 1550644

Preview

Coordinates	1550644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N O3 S
Calculated formula	C25 H21 N O3 S
SMILES	s1c(ccc1c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C=O
Title of publication	Facile synthesis of AIEgens with wide color tunability for cellular imaging and therapy
Authors of publication	Xu, Wenhan; Lee, Michelle M. S.; Zhang, Zhihan; Sung, Herman H-Y.; Williams, Ian Duncan; Kwok, Ryan T. K.; Lam, Jacky Wing Yip; Wang, Dong; Tang, Ben Zhong
Journal of publication	Chemical Science
Year of publication	2019
a	9.89163 ± 0.00018 Å
b	19.5816 ± 0.0003 Å
c	10.94012 ± 0.00019 Å
α	90°
β	107.593 ± 0.0019°
γ	90°
Cell volume	2019.92 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0363
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213800 (current)	2019-02-23	cif/ Adding structures of 1550643, 1550644 via cif-deposit CGI script.	1550644.cif