Crystallography Open Database

Information card for entry 4036807

Preview

Coordinates	4036807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 Cl2 Fe2 N2 P2 S7
Calculated formula	C31 H28 Cl2 Fe2 N2 P2 S7
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[P@@]1(Sc2sc(S[P@](SCc3c(CS1)cccc3)(=S)[c]13[cH]4[Fe]9%10%11%12%13%141([cH]4[cH]9[cH]3%10)[cH]1[cH]%14[cH]%13[cH]%12[cH]%111)nn2)=S)[cH]1[cH]5[cH]6[cH]7[cH]81.ClCCl
Title of publication	One-Pot Three-Component Condensation Synthesis and Structural Features of Organophosphorus-Sulfur Macrocycles.
Authors of publication	Hua, Guoxiong; Du, Junyi; Cordes, David B.; Slawin, Alexandra M. Z.; Woollins, J. Derek
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	10
Pages of publication	4210 - 4225
a	8.73 ± 0.05 Å
b	13.73 ± 0.07 Å
c	15.62 ± 0.08 Å
α	79 ± 3°
β	75 ± 3°
γ	78 ± 3°
Cell volume	1750 ± 3 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 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	0.0982
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235254 (current)	2019-11-23	cif/ Adding structures of 4036807 via cif-deposit CGI script.	4036807.cif