Crystallography Open Database

Information card for entry 1550491

Preview

Coordinates	1550491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H36 Ir N3 O6
Calculated formula	C51 H36 Ir N3 O6
SMILES	[Ir]123([O]=C(C)C=C(O1)C)([n]1c(c4cc5Oc6c(N7c5c(Oc5c7cccc5)c24)cccc6)cccc1)[n]1c(c2c3c(Oc3ccccc3)cc(Oc3ccccc3)c2)cccc1
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	12.8021 ± 0.0014 Å
b	13.4779 ± 0.0014 Å
c	13.5356 ± 0.0013 Å
α	71.759 ± 0.003°
β	73.179 ± 0.003°
γ	63.251 ± 0.003°
Cell volume	1950.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1550491.cif