Crystallography Open Database

Information card for entry 7211780

Preview

Coordinates	7211780.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	EH-01-64-02 (ethylpropion-3-yl) nitro- spiropyran
Formula	C24 H26 N2 O5
Calculated formula	C24 H26 N2 O5
SMILES	N1(C2(C(c3ccccc13)(C)C)C=Cc1c(O2)ccc(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	23.033 ± 0.003 Å
b	14.036 ± 0.002 Å
c	27.135 ± 0.004 Å
α	90°
β	98.508 ± 0.003°
γ	90°
Cell volume	8676 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.2143
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.1995
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	7211780.cif
92368	2014-01-12	cif/ Adding structures of 7211780, 7211781, 7211782 via cif-deposit CGI script.	7211780.cif