Crystallography Open Database

Information card for entry 8000214

Preview

Coordinates	8000214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H46 S6
Calculated formula	C68 H46 S6
Title of publication	Thiophene-based Tripodal Anchor Units for Hole Transport in Single-Molecule Junctions with Gold Electrodes.
Authors of publication	Ie, Yutaka; Tanaka, Kazunari; Tashiro, Aya; Lee, See Kei; Testai, Henrique Rosa; Yamada, Ryo; Tada, Hirokazu; Aso, Yoshio
Journal of publication	The journal of physical chemistry letters
Year of publication	2015
Journal volume	6
Journal issue	18
Pages of publication	3754 - 3759
a	14.1274 ± 0.0003 Å
b	7.4879 ± 0.0001 Å
c	24.8944 ± 0.0018 Å
α	90°
β	97.826 ± 0.007°
γ	90°
Cell volume	2608.9 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0848
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2204
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000214.cif
173600	2016-01-06	cif/ Updating files of 8000214 Original log message: Adding full bibliography for 8000214.cif.	8000214.cif
160555	2015-10-06	cif/ Updating files of 8000214 Original log message: Adding full bibliography for 8000214.cif.	8000214.cif
155834	2015-09-10	cif/ Adding structures of 8000214 via cif-deposit CGI script.	8000214.cif