Crystallography Open Database

Information card for entry 7044791

Preview

Coordinates	7044791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 Cl F6 Ir N5 O2 P
Calculated formula	C39 H38 Cl F6 Ir N5 O2 P
SMILES	[Ir]123(Cl)([n]4c([nH]c5c4cccc5)c4c3ccc3ccccc43)[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O(CC)CC
Title of publication	Coordination mode-induced isomeric cyclometalated [Ir(tpy)(nbi)Cl](PF6) complexes: distinct luminescence, self-assembly and cellular imaging behaviors
Authors of publication	Gao, Tao-Bao; Yan, Run-Qi; Metherell, Alexander J.; Cao, Deng-Ke; Ye, Deju; Ward, Michael D.
Journal of publication	Dalton Transactions
Year of publication	2017
a	15.5188 ± 0.0007 Å
b	8.5784 ± 0.0003 Å
c	30.9458 ± 0.0013 Å
α	90°
β	92.578 ± 0.004°
γ	90°
Cell volume	4115.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1167
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for significantly intense reflections	0.2143
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	1.263
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
203320 (current)	2017-11-18	cif/ Adding structures of 7044791, 7044792 via cif-deposit CGI script.	7044791.cif