Crystallography Open Database

Information card for entry 7220860

7220859 << 7220860 >> 7220861

Preview

Coordinates	7220860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H49 Cl3 Ga N S2 Si2
Calculated formula	C32 H49 Cl3 Ga N S2 Si2
SMILES	[Ga]12(c3c(c4sc([Si](C)(C)C)cc24)sc([Si](C)(C)C)c3)c2c(cc(C(C)(C)C)cc2C(C)(C)C)C[N]1(C)C.ClC(Cl)Cl
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	11.6396 ± 0.0007 Å
b	14.2359 ± 0.0009 Å
c	23.9678 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3971.5 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1402
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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.	7220860.cif
139640	2015-06-25	cif/ Adding structures of 7220859, 7220860 via cif-deposit CGI script.	7220860.cif