Crystallography Open Database

Information card for entry 1504414

Preview

Coordinates	1504414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F3 N2 O3 S5
Calculated formula	C17 H13 F3 N2 O3 S5
SMILES	S1C(SC(=C1SC)SC)=C1c2ccc[nH+]c2c2ncccc12.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Proton effects on diazafluorene derivatives with sulfur-rich substituents, a structural, spectroscopic and theoretical study.
Authors of publication	Yu, Lei; Zhu, Qin-Yu; Zhang, Yong; Lei, Zhi-Xin; Niu, Gai-Yan; Dai, Jie
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	51
Pages of publication	13672 - 13678
a	21.068 ± 0.005 Å
b	14.014 ± 0.003 Å
c	14.368 ± 0.003 Å
α	90°
β	106.74 ± 0.006°
γ	90°
Cell volume	4062.3 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1137
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504414.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504414.cif
42022	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504412, 1504413, 1504414, 1504415 via cif-deposit CGI script.	1504414.cif