Crystallography Open Database

Information card for entry 1558696

Preview

Coordinates	1558696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H47 Cl Ir N
Calculated formula	C30 H47 Cl Ir N
SMILES	CC(C)c1cccc(c1N1C(C)(C)CC(C1=[Ir]123([CH]4CC[CH]1=[CH]2CC[CH]3=4)Cl)(CC)CC)C(C)C
Title of publication	Efficient methanol carbonylation to methyl acetate catalyzed by a cyclic(alkyl)(amino)carbene iridium complex
Authors of publication	Zhang, Dejin; Yang, Guoqiang; Zhao, Yue; Shao, Shouyan; Zhu, Guisheng; Liu, Peijun; Liu, Jia; Hu, Xingbang; Zhang, Zhibing
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	17
Pages of publication	6045 - 6049
a	10.1037 ± 0.0006 Å
b	11.6662 ± 0.0007 Å
c	23.623 ± 0.0015 Å
α	90°
β	97.789 ± 0.002°
γ	90°
Cell volume	2758.8 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0487
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
257213 (current)	2020-10-06	cif/ Updating files of 1558696, 1558697 Original log message: Adding full bibliography for 1558696--1558697.cif.	1558696.cif
254688	2020-07-31	cif/ Adding structures of 1558696, 1558697 via cif-deposit CGI script.	1558696.cif