Crystallography Open Database

Information card for entry 1550694

Preview

Coordinates	1550694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 I N4 O S2
Calculated formula	C28 H27 I N4 O S2
SMILES	[I-].s1c(nc2ccccc12)c1cc(cc(/C=C/c2n(c3ccccc3[n+]2C)C)c1OC(=S)N(C)C)C
Title of publication	Evaluation of HOCl-generating anticancer agents by an ultrasensitive dual-mode fluorescent probe
Authors of publication	Shi, Donglei; Chen, Shuqiang; Dong, Biao; Zhang, Yanhui; Sheng, Chunquan; James, Tony D.; Guo, Yuan
Journal of publication	Chemical Science
Year of publication	2019
a	11.4238 ± 0.0013 Å
b	20.241 ± 0.002 Å
c	13.3064 ± 0.0014 Å
α	90°
β	115.3 ± 0.002°
γ	90°
Cell volume	2781.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
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	0.0932
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213943 (current)	2019-03-05	cif/ Adding structures of 1550692, 1550693, 1550694, 1550695, 1550696, 1550697, 1550698, 1550699, 1550700 via cif-deposit CGI script.	1550694.cif