Crystallography Open Database

Information card for entry 4087616

Preview

Coordinates	4087616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 N5 O2 P S2 Zn
Calculated formula	C38 H46 N5 O2 P S2 Zn
SMILES	[Zn]12(SC=S)[n]3n(c(C)cc3C)C(P(=[N]2c2ccccc2)(c2ccccc2)c2ccccc2)=n2n1c(cc2C)C.O1CCCC1.O1CCCC1
Title of publication	Mononuclear Heteroscorpionate Zwitterionic Zinc Terminal Hydride: Synthesis, Reactivity, and Catalysis for Hydrosilylation of Aldehydes
Authors of publication	Mou, Zehuai; Xie, Hongyan; Wang, Meiyan; Liu, Na; Yao, Changguang; Li, Lei; Liu, Jingyao; Li, Shihui; Cui, Dongmei
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	3944
a	11.2018 ± 0.0011 Å
b	11.241 ± 0.0011 Å
c	16.5756 ± 0.0016 Å
α	93.588 ± 0.002°
β	103.759 ± 0.002°
γ	109.323 ± 0.002°
Cell volume	1890.2 ± 0.3 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 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	0.1272
Residual factor for significantly intense reflections	0.0933
Weighted residual factors for significantly intense reflections	0.2486
Weighted residual factors for all reflections included in the refinement	0.2907
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236881 (current)	2019-11-24	cif/ Adding structures of 4087615, 4087616 via cif-deposit CGI script.	4087616.cif