Crystallography Open Database

Information card for entry 4517717

Preview

Coordinates	4517717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 Ir N O P2 S
Calculated formula	C20 H34 Ir N O P2 S
Title of publication	N-Bridged Pincer Iridium Complexes for Highly Efficient Alkane Dehydrogenation and the Relevant Linker Effects
Authors of publication	Zhang, Xin; Wu, Song-Bai; Leng, Xuebing; Chung, Lung Wa; Liu, Guixia; Huang, Zheng
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	6475 - 6487
a	8.1801 ± 0.0006 Å
b	17.6065 ± 0.0014 Å
c	17.9383 ± 0.0014 Å
α	62.959 ± 0.003°
β	83.152 ± 0.004°
γ	82.77 ± 0.004°
Cell volume	2277.2 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257059 (current)	2020-10-04	cif/ Updating files of 4517711, 4517712, 4517713, 4517714, 4517715, 4517716, 4517717, 4517718, 4517719, 4517720, 4517721 Original log message: Adding full bibliography for 4517711--4517721.cif.	4517717.cif
252384	2020-05-28	cif/ Adding structures of 4517717 via cif-deposit CGI script.	4517717.cif