Crystallography Open Database

Information card for entry 1516367

Preview

Coordinates	1516367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N4 O8
Calculated formula	C12 H18 N4 O6
SMILES	c1c(c(cc(c1NCCCO)N(=O)=O)N(=O)=O)NCCCO
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	7.2459 ± 0.0001 Å
b	20.9361 ± 0.0002 Å
c	9.7928 ± 0.0001 Å
α	90°
β	97.402 ± 0.001°
γ	90°
Cell volume	1473.2 ± 0.03 Å³
Cell temperature	370 K
Ambient diffraction temperature	370 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	0.0743
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1633
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1516367.cif
114814	2014-05-29	cif/ Adding structures of 1516367 via cif-deposit CGI script.	1516367.cif