Crystallography Open Database

Information card for entry 1550488

Preview

Coordinates	1550488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H35 B2 Cl2 Ir N2 O6
Calculated formula	C52 H35 B2 Cl2 Ir N2 O6
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2c2Oc5c(cccc5)B5c6c(Oc(c25)c4)cccc6)cccc1)[n]1c(c2c3c3Oc4ccccc4B4c5c(Oc(c34)c2)cccc5)cccc1.ClCCl
Title of publication	B- and N-embedded color-tunable phosphorescent iridium complexes and B−N lewis adducts with intriguing structural and optical changes
Authors of publication	li, qiuxia; Shi, Chao; Huang, Manli; Wei, Xing; Yan, Hong; Yang, Chuluo; Yuan, Aihua
Journal of publication	Chemical Science
Year of publication	2019
a	12.9285 ± 0.0011 Å
b	13.0934 ± 0.0011 Å
c	15.0271 ± 0.0012 Å
α	107.392 ± 0.002°
β	96.416 ± 0.002°
γ	111.677 ± 0.002°
Cell volume	2183.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
213213 (current)	2019-01-19	cif/ Adding structures of 1550486, 1550487, 1550488, 1550489, 1550490, 1550491, 1550492 via cif-deposit CGI script.	1550488.cif