Crystallography Open Database

Information card for entry 4517182

Preview

Coordinates	4517182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 Mo O2 P S
Calculated formula	C30 H29 Mo O2 P S
SMILES	C([Mo]12345(C#[O])([c]6([c]2([c]1([c]3([c]46C)C)C)C)C)[P](c1ccccc1)(c1ccccc1)c1c(cccc1)S5)#[O]
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	19.389 ± 0.005 Å
b	15.694 ± 0.004 Å
c	17.49 ± 0.004 Å
α	90°
β	101.224 ± 0.002°
γ	90°
Cell volume	5220 ± 2 Å³
Cell temperature	172.99 ± 0.1 K
Ambient diffraction temperature	172.99 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.0553
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	synchrotron
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.	4517182.cif