Crystallography Open Database

Information card for entry 1550487

Preview

Coordinates	1550487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H37 B Cl3 Ir N2 O6
Calculated formula	C52 H37 B Cl3 Ir N2 O6
SMILES	O1[Ir]23([O]=C(C)C=C1C)([n]1c(cccc1)c1c2c2Oc4c(cccc4)B4c5c(Oc(c1)c24)cccc5)[n]1ccccc1c1c3c(Oc2ccccc2)cc(Oc2ccccc2)c1.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	14.7106 ± 0.0011 Å
b	23.3274 ± 0.0017 Å
c	12.5713 ± 0.001 Å
α	90°
β	90.352 ± 0.001°
γ	90°
Cell volume	4313.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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.	1550487.cif