Crystallography Open Database

Information card for entry 1508537

Preview

Coordinates	1508537.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	perylene 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane
Formula	C84 H36 F8 N8
Calculated formula	C84 H36 F8 N8
Title of publication	Generation and Diffusion of Photocarriers in Molecular Donor‒Acceptor Systems: Dependence on Charge-Transfer Gap Energy
Authors of publication	Tsutsumi, Jun’ya; Matsui, Hiroyuki; Yamada, Toshikazu; Kumai, Reiji; Hasegawa, Tatsuo
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2012
Journal volume	116
Journal issue	45
Pages of publication	23957
a	7.2802 ± 0.0009 Å
b	19.228 ± 0.003 Å
c	22.545 ± 0.003 Å
α	112.045 ± 0.002°
β	90.085 ± 0.003°
γ	94.351 ± 0.002°
Cell volume	2915.2 ± 0.7 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.6885 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508537.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508537.cif
72043	2013-01-21	cif/ Adding structures of 1508537 via cif-deposit CGI script.	1508537.cif