Crystallography Open Database

Information card for entry 1502750

Preview

Coordinates	1502750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F6 N2 O7 S6
Calculated formula	C18 H14 F6 N2 O7 S6
SMILES	S1C=C(SC1=C1SC(=CS1)c1cc[nH+]cc1)c1cc[nH+]cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	Triadic intramolecular charge transfer compound of tetrathiafulvalene exhibiting multicolor solvatochromism.
Authors of publication	Zhu, Qin-Yu; Huo, Li-Bin; Qin, Yu-Rong; Zhang, Ya-Ping; Lu, Zhe-Jun; Wang, Jin-Po; Dai, Jie
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	1
Pages of publication	361 - 367
a	21.027 ± 0.006 Å
b	5.4802 ± 0.0011 Å
c	23.594 ± 0.006 Å
α	90°
β	111.274 ± 0.008°
γ	90°
Cell volume	2533.5 ± 1.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.1108
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.204
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1502750.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502750.cif
36697	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502750 via cif-deposit CGI script.	1502750.cif