Crystallography Open Database

Information card for entry 1517095

Preview

Coordinates	1517095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H68 F2 N4 S8 Si
Calculated formula	C64 H68 F2 N4 S8 Si
Title of publication	A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors
Authors of publication	Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	29
Pages of publication	15610
a	9.2916 ± 0.0012 Å
b	14.916 ± 0.002 Å
c	22.551 ± 0.003 Å
α	80.585 ± 0.01°
β	78.642 ± 0.009°
γ	87.741 ± 0.01°
Cell volume	3022.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1779
Residual factor for significantly intense reflections	0.1308
Weighted residual factors for significantly intense reflections	0.3161
Weighted residual factors for all reflections included in the refinement	0.348
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
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.	1517095.cif
121326	2014-08-05	cif/ Updating files of 1517090, 1517091, 1517092, 1517093, 1517094, 1517095 Original log message: Adding full bibliography for 1517090--1517095.cif.	1517095.cif
120104	2014-07-12	cif/ Adding structures of 1517095 via cif-deposit CGI script.	1517095.cif