Crystallography Open Database

Information card for entry 1506397

Preview

Coordinates	1506397.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	hydrochloride salt of 2-(2',4'-dinitrobenzyl)pyridine
Formula	C12 H10 Cl N3 O4
Calculated formula	C12 H10 Cl N3 O4
SMILES	[Cl-].O=N(=O)c1c(Cc2[nH+]cccc2)ccc(N(=O)=O)c1
Title of publication	Intramolecular nitro-assisted proton transfer in photoirradiated 2-(2',4'-dinitrobenzyl)pyridine: polarized optical spectroscopic study and electronic structure calculations.
Authors of publication	Naumov, Pance; Sakurai, Kenji; Ishikawa, Tadahiko; Takahashi, Junichi; Koshihara, Shin-ya; Ohashi, Yuji
Journal of publication	The journal of physical chemistry. A
Year of publication	2005
Journal volume	109
Journal issue	32
Pages of publication	7264 - 7275
a	9.9583 ± 0.0007 Å
b	5.7946 ± 0.0004 Å
c	23.2137 ± 0.0017 Å
α	90°
β	101.697 ± 0.002°
γ	90°
Cell volume	1311.71 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1187
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1506397.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506397.cif
50282	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506397 via cif-deposit CGI script.	1506397.cif