Crystallography Open Database

Information card for entry 1543947

Preview

Coordinates	1543947.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1
Chemical name	Ir1
Formula	C37 H28 Cl2 F10 Ir N4 O P
Calculated formula	C37 H28 Cl2 F10 Ir N4 O P
SMILES	[Ir]123([n]4c(c5c2cc(F)cc5F)cccc4)([n]2c(c4c3cc(F)cc4F)cccc2)[n]2ccc(cc2c2[n]1ccc(c2)CCl)CCl.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
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	10.5808 ± 0.0004 Å
b	13.0767 ± 0.0005 Å
c	14.3976 ± 0.0006 Å
α	93.447 ± 0.003°
β	106.228 ± 0.004°
γ	97.527 ± 0.003°
Cell volume	1886.41 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
191533 (current)	2017-02-04	cif/ Updating files of 1543947, 1543948, 1543949 Original log message: Adding full bibliography for 1543947--1543949.cif.	1543947.cif
185934	2016-08-23	cif/ Adding structures of 1543947, 1543948, 1543949 via cif-deposit CGI script.	1543947.cif