Crystallography Open Database

Information card for entry 4103935

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Structure parameters

Formula	C14 H11 N O
Calculated formula	C14 H11 N O
SMILES	O=C(c1ccncc1)/C=C/c1ccccc1
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	7.69821 ± 0.00019 Å
b	5.8403 ± 0.00015 Å
c	24.5825 ± 0.0006 Å
α	90°
β	96.3116 ± 0.0013°
γ	90°
Cell volume	1098.53 ± 0.05 Å³
Cell temperature	296.1 K
Number of distinct elements	4
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	0.043
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4103935.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4103935.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103935.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103935.cif
28412	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103935 via cif-deposit CGI script.	4103935.cif