Crystallography Open Database

Information card for entry 1550489

Preview

Coordinates	1550489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H43 B2 Ir N4 O6
Calculated formula	C61 H43 B2 Ir N4 O6
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)([n]1c(cccc1)c1c3c3Oc4c(cccc4)[B]4([n]5ccccc5)c5ccccc5Oc(c34)c1)[n]1c(c3c2c2Oc4c(cccc4)[B]4([n]5ccccc5)c2c(Oc2c4cccc2)c3)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	34.306 ± 0.009 Å
b	16.952 ± 0.005 Å
c	28.45 ± 0.006 Å
α	90°
β	126.132 ± 0.012°
γ	90°
Cell volume	13363 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1550489.cif