Crystallography Open Database

Information card for entry 1545616

Preview

Coordinates	1545616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 Fe2 N4 O2 S2
Calculated formula	C42 H44 Fe2 N4 O2 S2
SMILES	[Fe]12345678([c]9(C(=O)NC(=S)N[C@H]%10[C@H](NC(=S)NC(=O)[c]%11%12[cH]%13[Fe]%14%15%16%17%18%19%11([cH]%13[cH]%14[cH]%12%15)[cH]%11[cH]%16[cH]%17[cH]%18[cH]%19%11)CCCC%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.c1ccccc1.c1ccccc1
Title of publication	Synthesis and structural characterization of electrochemically reversible bisferrocenes containing bis(acyl-thiourea)s: enantiomers and conformers
Authors of publication	Duan, Xin-E; Li, Rui; Tong, Hong-Bo; Li, Ying-Qi; Bai, Sheng-Di; Guo, Yu-Jing; Liu, Dian-Sheng
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	9
Pages of publication	3333
a	7.615 ± 0.006 Å
b	9.703 ± 0.007 Å
c	52 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	3842 ± 5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
196499 (current)	2017-05-06	cif/ Updating files of 1545616, 1545617, 1545618 Original log message: Adding full bibliography for 1545616--1545618.cif.	1545616.cif
194380	2017-03-21	cif/ Adding structures of 1545616, 1545617, 1545618 via cif-deposit CGI script.	1545616.cif