Crystallography Open Database

Information card for entry 4517184

Preview

Coordinates	4517184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 Mo N P S
Calculated formula	C30 H32 Mo N P S
SMILES	[Mo]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7S1)([N]#[C]2C)[c]1([c]6([c]4([c]5([c]31C)C)C)C)C
Title of publication	Cooperative Molybdenum-Thiolate Reactivity for Transfer Hydrogenation of Nitriles
Authors of publication	Hou, Shu-Fen; Chen, Jia-Yi; Xue, Minghui; Jia, Mengjing; Zhai, Xiaofang; Liao, Rong-Zhen; Tung, Chen-Ho; Wang, Wenguang
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	380
a	11.1248 ± 0.0002 Å
b	18.197 ± 0.0003 Å
c	12.9432 ± 0.0002 Å
α	90°
β	90.632 ± 0.002°
γ	90°
Cell volume	2620.04 ± 0.08 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.0278
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245076 (current)	2019-12-14	cif/ Adding structures of 4517182, 4517183, 4517184, 4517185 via cif-deposit CGI script.	4517184.cif