Crystallography Open Database

Information card for entry 4506831

Preview

Coordinates	4506831.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FBPTSMe
Formula	C6 H3 F N3 S2 Se2
Calculated formula	C6 H3 F N3 S2 Se2
Title of publication	A Pressure Induced Structural Dichotomy in Isostructural Bis-1,2,3-thiaselenazolyl Radical Dimers
Authors of publication	Lekin, Kristina; Leitch, Alicea A.; Tse, John S.; Bao, Xuezhao; Secco, Richard A.; Desgreniers, Serge; Ohishi, Yasuo; Oakley, Richard T.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	9
Pages of publication	4676
a	3.82021 ± 0.00012 Å
b	13.82056 ± 0.00034 Å
c	15.0366 ± 0.0014 Å
α	90°
β	82.973 ± 0.006°
γ	90°
Cell volume	787.93 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
RFsqd	0.10865
Goodness-of-fit parameter for all reflections	1.88
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.51446 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179604 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/68.	4506831.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506831.cif
71834	2013-01-21	cif/ Adding structures of 4506831 via cif-deposit CGI script.	4506831.cif