Crystallography Open Database

Information card for entry 7703590

Preview

Coordinates	7703590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H32 F6 Ir N5 P
Calculated formula	C47 H33 F6 Ir N5 P
SMILES	[Ir]123([n]4c5ccccc5ccc4c4ccccc24)([n]2c4ccccc4ccc2c2ccccc32)[n]2ccccc2c2[n]1ccc1c2n(C)c2c1cccc2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cyclometalated iridium(iii) complexes for mitochondria-targeted combined chemo-photodynamic therapy.
Authors of publication	Qin, Wei-Wei; Pan, Zheng-Yin; Cai, Dai-Hong; Li, Yi; He, Liang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	11
Pages of publication	3562 - 3569
a	12.4372 ± 0.0013 Å
b	15.3865 ± 0.0016 Å
c	24.393 ± 0.002 Å
α	90°
β	102.838 ± 0.003°
γ	90°
Cell volume	4551.3 ± 0.8 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1855
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.2394
Weighted residual factors for all reflections included in the refinement	0.284
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
250307 (current)	2020-04-05	cif/ Updating files of 7703590 Original log message: Adding full bibliography for 7703590.cif.	7703590.cif
248428	2020-02-25	cif/ Adding structures of 7703590 via cif-deposit CGI script.	7703590.cif