Crystallography Open Database

Information card for entry 1511798

Preview

Coordinates	1511798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H72 N6 S8 Si
Calculated formula	C62 H38 N6 S8 Si
Title of publication	Ab Initio Study of a Molecular Crystal for Photovoltaics: Light Absorption, Exciton and Charge Carrier Transport
Authors of publication	Zhugayevych, Andriy; Postupna, Olena; Bakus II, Ronald C.; Welch, Gregory C.; Bazan, Guillermo C.; Tretiak, Sergei
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	10
Pages of publication	4920
a	39.3141 ± 0.0014 Å
b	15.2065 ± 0.0005 Å
c	10.3691 ± 0.0003 Å
α	90°
β	103.575 ± 0.002°
γ	90°
Cell volume	6025.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.325
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
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.	1511798.cif
85719	2013-05-07	cif/ Adding structures of 1511798 via cif-deposit CGI script.	1511798.cif