Crystallography Open Database

Information card for entry 1516368

Preview

Coordinates	1516368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N4 O8
Calculated formula	C12 H18 N4 O6
SMILES	N(c1cc(NCCCO)c(cc1N(=O)=O)N(=O)=O)CCCO
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	7.2445 ± 0.0012 Å
b	20.901 ± 0.004 Å
c	9.7813 ± 0.0016 Å
α	90°
β	97.413 ± 0.002°
γ	90°
Cell volume	1468.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0485
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1516368.cif
114815	2014-05-29	cif/ Adding structures of 1516368 via cif-deposit CGI script.	1516368.cif