Crystallography Open Database

Information card for entry 7703830

Preview

Coordinates	7703830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H34 Cl3 Ir N3 O3 P S2
Calculated formula	C48 H34 Cl3 Ir N3 O3 P S2
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)([n]1c(c4c2cc(n2c5ccccc5c5ccccc25)cc4)cccc1)[n]1ccccc1c1sc2c(P(=O)(c4c2scc4)c2ccccc2)c31.ClC(Cl)Cl
Title of publication	Iridium(iii) complexes with the dithieno[3,2-b:2',3'-d]phosphole oxide group and their high optical power limiting performances.
Authors of publication	Liu, Zhao; Xu, Yanmin; Yue, Ling; Li, Ming; Yang, Xiaolong; Sun, Yuanhui; Yan, Lihe; Zhou, Guijiang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	15
Pages of publication	4967 - 4976
a	11.473 ± 0.009 Å
b	12.935 ± 0.01 Å
c	16.291 ± 0.013 Å
α	68.059 ± 0.01°
β	74.282 ± 0.01°
γ	84.609 ± 0.01°
Cell volume	2159 ± 3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
251649 (current)	2020-05-05	cif/ Updating files of 7703830 Original log message: Adding full bibliography for 7703830.cif.	7703830.cif
249607	2020-03-22	cif/ Adding structures of 7703830 via cif-deposit CGI script.	7703830.cif