Crystallography Open Database

Information card for entry 7211781

Preview

Coordinates	7211781.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	EH-01-65-10 (ethylpropion-3-yl) methoxy nitro- spiropyran
Formula	C25 H28 N2 O6
Calculated formula	C25 H28 N2 O6
SMILES	N1(C2(C(c3ccccc13)(C)C)C=Cc1c(O2)c(OC)cc(N(=O)=O)c1)CCCC(=O)OCC
Title of publication	The balance between closed and open forms of spiropyrans in the solid state
Authors of publication	Aakeröy, Christer B.; Hurley, Evan P.; Desper, John; Natali, Manuel; Douglawi, Antoin; Giordani, Silvia
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	1027
a	15.1881 ± 0.0013 Å
b	12.6063 ± 0.001 Å
c	12.1356 ± 0.001 Å
α	90°
β	103.863 ± 0.003°
γ	90°
Cell volume	2255.9 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
180448 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/17.	7211781.cif
92368	2014-01-12	cif/ Adding structures of 7211780, 7211781, 7211782 via cif-deposit CGI script.	7211781.cif