Crystallography Open Database

Information card for entry 7224768

Preview

Coordinates	7224768.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Fc8Cu
Formula	C54 H62 Cu Fe2 O6
Calculated formula	C54 H62 Cu Fe2 O6
SMILES	[Cu]12(OC(=CC(=[O]1)c1ccc(OCCCCCCCC)cc1)[c]13[cH]4[Fe]56789%101([cH]3[cH]5[cH]46)[cH]1[cH]9[cH]%10[cH]8[cH]71)OC(=CC(=[O]2)c1ccc(OCCCCCCCC)cc1)[c]12[Fe]3456789([cH]1[cH]5[cH]4[cH]23)[cH]1[cH]6[cH]8[cH]7[cH]91
Title of publication	Ferrocene and [3]ferrocenophane-based β-diketonato copper(II) and zinc(II) complexes: Synthesis, crystal structure, electrochemistry and catalytic effect on thermal decomposition of ammonium perchlorate
Authors of publication	Zhao, Haiying; Zhu, Xueyou; Shang, Yadong; Chen, Shufeng; Li, Baoguo; Bian, Zhanxi
Journal of publication	RSC Adv.
Year of publication	2016
a	21.4 ± 0.004 Å
b	9.7 ± 0.0019 Å
c	25.9 ± 0.005 Å
α	90°
β	99 ± 0.03°
γ	90°
Cell volume	5310.1 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1398
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2528
Weighted residual factors for all reflections included in the refinement	0.2809
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
180651 (current)	2016-03-31	cif/ Adding structures of 7224768 via cif-deposit CGI script.	7224768.cif