Crystallography Open Database

Information card for entry 1501743

Preview

Coordinates	1501743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H17 N
Calculated formula	C29 H17 N
SMILES	c1ccc2c(c1)cc1c(c2)ccc2c1cc1c(ccc3c1cc1c(c3)cccc1)n2
Title of publication	Impact of Nitrogen Substitution and Molecular Orientation on the Energy-Level Alignment of Heteroacene Films
Authors of publication	Xin, Qian; Duhm, Steffen; Hosoumi, Shunsuke; Ueno, Nobuo; Tao, Xu-tang; Kera, Satoshi
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2011
Journal volume	115
Journal issue	31
Pages of publication	15502
a	12.102 ± 0.005 Å
b	6.175 ± 0.005 Å
c	25.167 ± 0.005 Å
α	90 ± 0.005°
β	92.532 ± 0.005°
γ	90 ± 0.005°
Cell volume	1878.9 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1588
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	0.831
Diffraction radiation wavelength	0.71069 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.	1501743.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501743.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501743.cif
35092	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501743 via cif-deposit CGI script.	1501743.cif