Crystallography Open Database

Information card for entry 4088947

Preview

Coordinates	4088947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H72 B2 Fe2 O
Calculated formula	C70 H72 B2 Fe2 O
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8([cH]7[cH]6[cH]51)C#Cc1cc(c(cc1B(c1c(C)cc(C)cc1C)c1c(C)cc(cc1C)C)C#C[c]12[Fe]3456789([cH]1[cH]3[cH]9[cH]28)[cH]1[cH]7[cH]6[cH]5[cH]41)B(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.C1OCCC1
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	10.9634 ± 0.0005 Å
b	15.5247 ± 0.0007 Å
c	17.3296 ± 0.0008 Å
α	103.466 ± 0.003°
β	99.86 ± 0.003°
γ	96.218 ± 0.003°
Cell volume	2792.1 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.14
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
237896 (current)	2019-11-24	cif/ Adding structures of 4088946, 4088947, 4088948 via cif-deposit CGI script.	4088947.cif