Crystallography Open Database

Information card for entry 1571183

Preview

Coordinates	1571183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H37 Fe O12 S32
Calculated formula	C50 H37 Fe O12 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	24.9368 ± 0.0006 Å
b	19.4844 ± 0.0003 Å
c	31.8267 ± 0.001 Å
α	90°
β	108.849 ± 0.003°
γ	90°
Cell volume	14634.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1527
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1774
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1571183.cif
290396	2024-03-08	cif/ Adding structures of 1571179, 1571180, 1571181, 1571182, 1571183 via cif-deposit CGI script.	1571183.cif