Crystallography Open Database

Information card for entry 4121916

4121915 << 4121916 >> 4121917

Preview

Coordinates	4121916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cl2 N O5
Calculated formula	C16 H22 Cl2 N O5
SMILES	C1(C)(C)OC(=O)C(C(=O)O1)=C/C(=C/C=C/N(CC)CC)O.C(Cl)Cl
Title of publication	Photoswitching using visible light: a new class of organic photochromic molecules.
Authors of publication	Helmy, Sameh; Leibfarth, Frank A.; Oh, Saemi; Poelma, Justin E.; Hawker, Craig J.; Read de Alaniz, Javier
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	23
Pages of publication	8169 - 8172
a	17.2369 ± 0.0013 Å
b	7.8216 ± 0.0007 Å
c	14.1194 ± 0.0012 Å
α	90°
β	104.169 ± 0.004°
γ	90°
Cell volume	1845.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0631
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179021 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19.	4121916.cif
119155	2014-07-05	cif/ Updating files of 4121915, 4121916 Original log message: Adding full bibliography for 4121915--4121916.cif.	4121916.cif
114973	2014-05-31	cif/ Adding structures of 4121916 via cif-deposit CGI script.	4121916.cif