Crystallography Open Database

Information card for entry 4085078

Preview

Coordinates	4085078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 B2 Fe2 O4
Calculated formula	C24 H24 B2 Fe2 O4
SMILES	[cH]12[cH]3[c]4([cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82B1OCCO1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82B1OCCO1
Title of publication	Electrochemistry, Charge Transfer Properties, and Theoretical Investigation of a Macrocyclic Boronate Dimer of 1′,1‴-Biferrocenediboronic Acid and Related Ferrocenyl Boronate Complexes
Authors of publication	Tahara, Keishiro; Terashita, Nazuna; Akita, Tetsuhiro; Katao, Shohei; Kikuchi, Jun-ichi; Tokunaga, Ken
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	299
a	5.73507 ± 0.0001 Å
b	12.3997 ± 0.0003 Å
c	14.2777 ± 0.0003 Å
α	90°
β	94.8623 ± 0.0007°
γ	90°
Cell volume	1011.68 ± 0.04 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
178739 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50.	4085078.cif
130806	2015-02-04	cif/ Updating files of 4085076, 4085077, 4085078 Original log message: Adding full bibliography for 4085076--4085078.cif.	4085078.cif
129239	2014-12-30	cif/ Adding structures of 4085076, 4085077, 4085078 via cif-deposit CGI script.	4085078.cif