Crystallography Open Database

Information card for entry 4517183

Preview

Coordinates	4517183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 B2 F8 Mo N3 P S
Calculated formula	C34 H38 B2 F8 Mo N3 P S
SMILES	c12c(cccc1)[P](c1ccccc1)(c1ccccc1)[Mo]1345([c]6([c]1([c]4([c]5([c]36C)C)C)C)C)([N]#CC)([N]#CC)([N]#CC)S2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	11.1302 ± 0.0005 Å
b	13.2104 ± 0.0005 Å
c	13.9442 ± 0.0005 Å
α	75.533 ± 0.003°
β	73.017 ± 0.004°
γ	67.252 ± 0.004°
Cell volume	1786.43 ± 0.14 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	173 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	0.0519
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
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.	4517183.cif