Crystallography Open Database

Information card for entry 1501765

Preview

Coordinates	1501765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N4 O4
Calculated formula	C12 H18 N4 O4
SMILES	CCCNc1cc(NCCC)c(cc1N(=O)=O)N(=O)=O
Title of publication	Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.
Authors of publication	Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol
Journal of publication	The journal of physical chemistry. A
Year of publication	2011
Journal volume	115
Journal issue	35
Pages of publication	10087 - 10096
a	8.3647 ± 0.0012 Å
b	21.533 ± 0.003 Å
c	7.79 ± 0.0011 Å
α	90°
β	92.707 ± 0.009°
γ	90°
Cell volume	1401.5 ± 0.3 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	0.1203
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1501765.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501765.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501765.cif
35114	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501765 via cif-deposit CGI script.	1501765.cif