Crystallography Open Database

Information card for entry 1571180

Preview

Coordinates	1571180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H39 Fe O14 S32
Calculated formula	C52 H39 Fe O14 S32
Title of publication	Introduction of new guest molecules into BEDT-TTF radical-cation salts with tris(oxalato)ferrate
Authors of publication	Blundell, Toby J.; Rusbridge, Elizabeth K.; Pemberton, Rebecca E.; Brannan, Michael J.; Morritt, Alexander L.; Ogar, Joseph O.; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Imajo, Shusaku; Martin, Lee
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	14
Pages of publication	1962 - 1975
a	10.3279 ± 0.0003 Å
b	20.0206 ± 0.0005 Å
c	35.3409 ± 0.0009 Å
α	90°
β	92.91 ± 0.007°
γ	90°
Cell volume	7298 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290893 (current)	2024-04-05	cif/ Updating files of 1571179, 1571180, 1571181, 1571182, 1571183 Original log message: Adding full bibliography for 1571179--1571183.cif.	1571180.cif
290396	2024-03-08	cif/ Adding structures of 1571179, 1571180, 1571181, 1571182, 1571183 via cif-deposit CGI script.	1571180.cif