Crystallography Open Database

Information card for entry 7035080

Preview

Coordinates	7035080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N4 S2
Calculated formula	C12 H16 N4 S2
SMILES	c1(=S)n(ccn1C/C=C/Cn1c(=S)n(cc1)C)C
Title of publication	Synthesis of a new type of alkene metal complex using face-capping thione-alkene ligands.
Authors of publication	Zhang, Long; Yan, Tao; Han, Ying-Feng; Hahn, F. Ekkehardt; Jin, Guo-Xin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	19
Pages of publication	8797 - 8800
a	7.0196 ± 0.0016 Å
b	7.2219 ± 0.0017 Å
c	7.4813 ± 0.0018 Å
α	87.479 ± 0.004°
β	65.56 ± 0.003°
γ	78.797 ± 0.003°
Cell volume	338.42 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.2158
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138729 (current)	2015-06-07	cif/ Updating files of 7035074, 7035075, 7035076, 7035077, 7035078, 7035079, 7035080 Original log message: Adding full bibliography for 7035074--7035080.cif.	7035080.cif
135933	2015-05-09	cif/ Adding structures of 7035074, 7035075, 7035076, 7035077, 7035078, 7035079, 7035080 via cif-deposit CGI script.	7035080.cif