Crystallography Open Database

Information card for entry 4517878

Preview

Coordinates	4517878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 F6 Ir N4 O4 P
Calculated formula	C46 H36 F6 Ir N4 O4 P
SMILES	[Ir]123([n]4c(c5c3cccc5)ccc3c4cccc3)([n]3c4ccccc4ccc3c3c2cccc3)[n]2c(c3[n]1ccc(c3)C(=O)OCC)cc(C(=O)OCC)cc2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Simultaneous Ultrasensitive Detection and Elimination of Drug-Resistant Bacteria by Cyclometalated Iridium(III) Complexes.
Authors of publication	Gupta, Ajay; Prasad, Puja; Gupta, Shalini; Sasmal, Pijus K.
Journal of publication	ACS applied materials & interfaces
Year of publication	2020
a	12.9355 ± 0.0009 Å
b	32.461 ± 0.002 Å
c	10.3029 ± 0.0007 Å
α	90°
β	109.28 ± 0.002°
γ	90°
Cell volume	4083.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0784
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
254623 (current)	2020-07-28	cif/ Adding structures of 4517878 via cif-deposit CGI script.	4517878.cif