Crystallography Open Database

Information card for entry 4087859

Preview

Coordinates	4087859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H65 Cl7 F6 Ir N2 O2 P3
Calculated formula	C64 H65 Cl7 F6 Ir N2 O2 P3
SMILES	[Ir]12(C=C(c3c2cccc3)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl.ClC(Cl)Cl.O.O
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	13.7086 ± 0.0004 Å
b	14.1299 ± 0.0006 Å
c	19.5908 ± 0.0006 Å
α	81.13 ± 0.003°
β	71.438 ± 0.003°
γ	67.277 ± 0.004°
Cell volume	3316 ± 0.2 Å³
Cell temperature	172.95 ± 0.1 K
Ambient diffraction temperature	172.95 ± 0.1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	4087859.cif