Crystallography Open Database

Information card for entry 4103937

Preview

Coordinates	4103937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O2
Calculated formula	C15 H13 N O2
SMILES	O=C(c1ccncc1)/C=C/c1ccc(OC)cc1
Title of publication	Cation-π Controlled Solid-State Photodimerization of 4-Azachalcones
Authors of publication	Shinji Yamada; Yoko Tokugawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2098 - 2099
a	3.85739 ± 0.0001 Å
b	17.2367 ± 0.0004 Å
c	19.274 ± 0.0005 Å
α	112.901 ± 0.0015°
β	95.7517 ± 0.0018°
γ	96.409 ± 0.0018°
Cell volume	1158.58 ± 0.05 Å³
Cell temperature	123.1 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	0.0601
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4103937.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103937.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103937.cif
28414	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103937 via cif-deposit CGI script.	4103937.cif