Crystallography Open Database

Information card for entry 1508538

Preview

Coordinates	1508538.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3',5,5'-tetramethylbenzidine 7,7,8,8-tetracyanoquinodimethnae
Formula	C28 H24 N6
Calculated formula	C28 H24 N6
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	6.7481 ± 0.0012 Å
b	21.891 ± 0.003 Å
c	8.1279 ± 0.0011 Å
α	90°
β	100.229 ± 0.011°
γ	90°
Cell volume	1181.6 ± 0.3 Å³
Cell temperature	293.1 K
Ambient diffraction temperature	293.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for all reflections included in the refinement	0.0493
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1 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.	1508538.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508538.cif
72044	2013-01-21	cif/ Adding structures of 1508538 via cif-deposit CGI script.	1508538.cif