Crystallography Open Database

Information card for entry 1543948

Preview

Coordinates	1543948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H26 Cl2 F10 Ir N4 O2 P
Calculated formula	C35 H26 Cl2 F10 Ir N4 O2 P
SMILES	[Ir]123([n]4c(c5c2cc(F)cc5F)cccc4)([n]2c(c4c3cc(F)cc4F)cccc2)[n]2ccc(cc2c2[n]1ccc(c2)CO)CO.ClCCl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Targeting cancer cell metabolism with mitochondria-immobilized phosphorescent cyclometalated iridium(iii) complexes
Authors of publication	Cao, Jian-Jun; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Yao, De-Yang; Liu, Xing-Guo; Ji, Liang-Nian; Mao, Zong-Wan
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	631
a	9.3965 ± 0.0001 Å
b	39.4086 ± 0.0006 Å
c	9.8195 ± 0.0002 Å
α	90°
β	104.761 ± 0.002°
γ	90°
Cell volume	3516.18 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0325
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0459
Weighted residual factors for all reflections included in the refinement	0.0476
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
191533 (current)	2017-02-04	cif/ Updating files of 1543947, 1543948, 1543949 Original log message: Adding full bibliography for 1543947--1543949.cif.	1543948.cif
185934	2016-08-23	cif/ Adding structures of 1543947, 1543948, 1543949 via cif-deposit CGI script.	1543948.cif