Crystallography Open Database

Information card for entry 4087858

Preview

Coordinates	4087858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H47 Cl5 F6 Ir N2 P3
Calculated formula	C56 H47 Cl5 F6 Ir N2 P3
SMILES	[Ir]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C=C([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3c2cccc3)[n]2c(cccc2)c2cccc[n]12.[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
Title of publication	Sequential Construction Strategy for Rational Design of Luminescent Iridacycles
Authors of publication	Xu, Hui; Huang, Zi-Ao; Guo, Xugeng; Yang, Yuhui; Hua, Yuhui; Cao, Zexing; Li, Shunhua; Xia, Haiping
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4229
a	11.2574 ± 0.0003 Å
b	23.5951 ± 0.0006 Å
c	20.7165 ± 0.0006 Å
α	90°
β	91.047 ± 0.001°
γ	90°
Cell volume	5501.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0808
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
237052 (current)	2019-11-24	cif/ Adding structures of 4087852, 4087853, 4087854, 4087855, 4087856, 4087857, 4087858, 4087859 via cif-deposit CGI script.	4087858.cif