Crystallography Open Database

Information card for entry 7234624

Preview

Coordinates	7234624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H66 F6 Ir N6 P
Calculated formula	C60 H66 F6 Ir N6 P
SMILES	[Ir]123([n]4ccccc4c4c1c(cc(c4)C)C)([n]1ccccc1c1[n]2c(c(n1CCCCn1c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C)C)C)[n]1ccccc1c1c3c(cc(c1)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	AIE-active Ir(iii) complexes with tunable emissions, mechanoluminescence and their application for data security protection
Authors of publication	Zhongming Song; Rui Liu; Yuhao Li; Hong Shi; Jinyang Hu; Xiao Cai; Hongjun Zhu
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	2553 - 2559
a	9.304 ± 0.0019 Å
b	16.24 ± 0.003 Å
c	19.48 ± 0.004 Å
α	72.15 ± 0.03°
β	85.46 ± 0.03°
γ	89.18 ± 0.03°
Cell volume	2792.7 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1529
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
219357 (current)	2019-10-15	cif/ Adding structures of 7234624 via cif-deposit CGI script.	7234624.cif