Crystallography Open Database

Information card for entry 1504413

Preview

Coordinates	1504413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 F3 N2 O3 S5
Calculated formula	C19 H17 F3 N2 O3 S5
SMILES	S1C(SC(=C1SCC)SCC)=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	9.127 ± 0.0015 Å
b	11.4047 ± 0.0015 Å
c	11.902 ± 0.0018 Å
α	71.207 ± 0.011°
β	82.276 ± 0.012°
γ	79.411 ± 0.012°
Cell volume	1149.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0646
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	1504413.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504413.cif
42022	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504412, 1504413, 1504414, 1504415 via cif-deposit CGI script.	1504413.cif