Crystallography Open Database

Information card for entry 7227221

Preview

Coordinates	7227221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H15 F6 O8 P S8
Calculated formula	C24 H15 F6 O8 P S8
SMILES	C12=C(OCCO2)SC(S1)=C1Sc2c(S1)cc(c(O)c2)[O-].Oc1c(O)cc2c(SC(S2)=C2SC3=C(S2)OCCO3)c1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Anion substitution in hydrogen-bonded organic conductors: the chemical pressure effect on hydrogen-bond-mediated phase transition
Authors of publication	Yoshida, Junya; Ueda, Akira; Kumai, Reiji; Murakami, Youichi; Mori, Hatsumi
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	2
Pages of publication	367
a	7.2482 ± 0.0002 Å
b	10.268 ± 0.0003 Å
c	10.8587 ± 0.0007 Å
α	65.3729 ± 0.001°
β	85.6015 ± 0.0012°
γ	79.458 ± 0.0012°
Cell volume	722.24 ± 0.06 Å³
Cell temperature	270 K
Ambient diffraction temperature	270 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191550 (current)	2017-02-04	cif/ Updating files of 7227217, 7227218, 7227219, 7227220, 7227221 Original log message: Adding full bibliography for 7227217--7227221.cif.	7227221.cif
188826	2016-12-02	cif/ Adding structures of 7227217, 7227218, 7227219, 7227220, 7227221 via cif-deposit CGI script.	7227221.cif