Crystallography Open Database

Information card for entry 7235980

Preview

Coordinates	7235980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H34 Ir N5 O4 S2
Calculated formula	C46 H34 Ir N5 O4 S2
Title of publication	Novel phosphorescent iridium(iii) complexes containing 2-thienyl quinazoline ligands: synthesis, photophysical properties and theoretical calculations
Authors of publication	Mei, Qunbo; Weng, Jiena; Xu, Zhijie; Tong, Bihai; Hua, Qingfang; Shi, Yujie; Song, Juan; Huang, Wei
Journal of publication	RSC Advances
Year of publication	2015
Journal volume	5
Journal issue	118
Pages of publication	97841
a	27.554 ± 0.013 Å
b	17.381 ± 0.008 Å
c	23.473 ± 0.011 Å
α	90°
β	122.764 ± 0.007°
γ	90°
Cell volume	9453 ± 8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0368
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
233804 (current)	2019-11-23	cif/ Adding structures of 7235978, 7235979, 7235980, 7235981 via cif-deposit CGI script.	7235980.cif