Crystallography Open Database

Information card for entry 1550490

Preview

Coordinates	1550490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 Cl3 Ir N2 O6
Calculated formula	C52 H40 Cl3 Ir N2 O6
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)([n]1ccccc1c1cc(Oc4ccccc4)cc(Oc4ccccc4)c31)[n]1c(c3c2c(Oc2ccccc2)cc(Oc2ccccc2)c3)cccc1.ClC(Cl)Cl
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	10.3303 ± 0.0007 Å
b	31.873 ± 0.002 Å
c	13.6751 ± 0.0009 Å
α	90°
β	95.52 ± 0.001°
γ	90°
Cell volume	4481.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0536
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	1550490.cif