Crystallography Open Database

Information card for entry 7211782

Preview

Coordinates	7211782.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	EH-01-64-04 nitro- methoxy- hydroxyethyl spiropyran
Formula	C21 H22 N2 O5
Calculated formula	C21 H22 N2 O5
SMILES	N1(C(=C\C=C\2C(=O)C(=CC(=C2)N(=O)=O)OC)\C(c2ccccc12)(C)C)CCO
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	6.7336 ± 0.0003 Å
b	30.1846 ± 0.0012 Å
c	9.5144 ± 0.0004 Å
α	90°
β	96.314 ± 0.002°
γ	90°
Cell volume	1922.08 ± 0.14 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7211782.cif
92368	2014-01-12	cif/ Adding structures of 7211780, 7211781, 7211782 via cif-deposit CGI script.	7211782.cif