Crystallography Open Database

Information card for entry 4103936

Preview

Coordinates	4103936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Cl N O2
Calculated formula	C14 H12 Cl N O1.5
SMILES	[Cl-].O=C(c1cc[nH+]cc1)/C=C/c1ccccc1.O
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	22.3925 ± 0.0007 Å
b	6.04763 ± 0.00018 Å
c	18.9197 ± 0.0006 Å
α	90°
β	94.0378 ± 0.0016°
γ	90°
Cell volume	2555.78 ± 0.14 Å³
Cell temperature	296.1 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 significantly intense reflections	0.0459
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4103936.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103936.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103936.cif
28413	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103936 via cif-deposit CGI script.	4103936.cif