Crystallography Open Database

Information card for entry 7220859

7220858 << 7220859 >> 7220860

Preview

Coordinates	7220859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 Ga N S2
Calculated formula	C25 H32 Ga N S2
SMILES	[Ga]12(c3c(c4sccc14)scc3)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C[N]2(C)C
Title of publication	High HOMO levels and narrow energy band gaps of dithienogalloles
Authors of publication	Matsumoto, Takuya; Tanaka, Kazuo; Chujo, Yoshiki
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	68
Pages of publication	55406
a	8.0157 ± 0.0009 Å
b	25.291 ± 0.003 Å
c	11.9431 ± 0.0015 Å
α	90°
β	92.129 ± 0.007°
γ	90°
Cell volume	2419.5 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220859.cif
139640	2015-06-25	cif/ Adding structures of 7220859, 7220860 via cif-deposit CGI script.	7220859.cif