Crystallography Open Database

Information card for entry 1516376

Preview

Coordinates	1516376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N4 O6
Calculated formula	C10 H14 N4 O6
SMILES	N(=O)(=O)c1c(NCCO)cc(NCCO)c(N(=O)=O)c1
Title of publication	New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
Authors of publication	Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
Journal of publication	The journal of physical chemistry. A
Year of publication	2009
Journal volume	113
Journal issue	42
Pages of publication	11354 - 11366
a	17.4174 ± 0.0002 Å
b	7.0176 ± 0.0001 Å
c	19.344 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2364.39 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516376.cif
114823	2014-05-29	cif/ Adding structures of 1516376 via cif-deposit CGI script.	1516376.cif