Crystallography Open Database

Information card for entry 4088948

Preview

Coordinates	4088948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H63 B Fe3
Calculated formula	C66 H63 B Fe3
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#Cc1c(c(c(c(c1C)C)B(c1c(c(c(c(c1C)C)C#C[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)C)C)c1c(c(c(c(c1C)C)C#C[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)C)C)C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Triarylborane-Supported Polyferrocenyl Systems: Impact of the Linking Unit on Electronic and Electrochemical Properties
Authors of publication	Yuan, Kang; Wang, Xiang; Mellerup, Soren K.; Wyman, Ian; Schatte, Gabriele; Ding, Zhifeng; Wang, Suning
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	3051
a	13.004 ± 0.0004 Å
b	16.7893 ± 0.0005 Å
c	49.3856 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	10782.3 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
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	0.093
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1505
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
252052 (current)	2020-05-14	cif/4 Fixing Z values and formulae	4088948.cif
237896	2019-11-24	cif/ Adding structures of 4088946, 4088947, 4088948 via cif-deposit CGI script.	4088948.cif