Crystallography Open Database

Information card for entry 7046921

Preview

Coordinates	7046921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H33 Cl F12 Ir N7 O2 P2
Calculated formula	C39 H33 Cl F12 Ir N7 O2 P2
Title of publication	Cyclometalated Ir(iii) complexes [Ir(tpy)(bbibH<sub>2</sub>)Cl][PF<sub>6</sub>] and [Ir(tpy)(bmbib)Cl][PF<sub>6</sub>]: intramolecular ππ interactions leading to facile synthesis and enhanced luminescence.
Authors of publication	Qu, Zhong-Ze; Gao, Tai-Bao; Wen, Jing; Rui, Kai; Ma, Haibo; Cao, Deng-Ke
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	29
Pages of publication	9779 - 9786
a	11.5379 ± 0.0007 Å
b	13.6588 ± 0.0009 Å
c	15.6212 ± 0.001 Å
α	86.799 ± 0.001°
β	69.201 ± 0.001°
γ	69.03 ± 0.001°
Cell volume	2141.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0728
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
229166 (current)	2019-11-17	cif/ Updating files of 7046921 Original log message: Adding full bibliography for 7046921.cif.	7046921.cif
208735	2018-06-29	cif/ Adding structures of 7046921 via cif-deposit CGI script.	7046921.cif