Crystallography Open Database

Information card for entry 1529258

Preview

Coordinates	1529258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.5 H15 N4 O0.5
Calculated formula	C19.5 H15 N4 O0.5
SMILES	n1c2ccccc2[nH]c1c1nccc2c1[nH]c1c2cccc1.O=C(C)C
Title of publication	Cyclometalated iridium(iii) complexes as lysosome-targeted photodynamic anticancer and real-time tracking agents
Authors of publication	He, Liang; Li, Yi; Tan, Cai-Ping; Ye, Rui-Rong; Chen, Mu-He; Cao, Jian-Jun; Ji, Liang-Nian; Mao, Zong-Wan
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5409
a	11.4678 ± 0.0017 Å
b	19.447 ± 0.003 Å
c	15.154 ± 0.002 Å
α	90°
β	112.202 ± 0.002°
γ	90°
Cell volume	3129 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0578
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1529258.cif
170926	2015-12-09	cif/ Updating files of 1529258, 1529259 Original log message: Adding full bibliography for 1529258--1529259.cif.	1529258.cif
152454	2015-07-23	cif/ Adding structures of 1529258, 1529259 via cif-deposit CGI script.	1529258.cif