Crystallography Open Database

Information card for entry 4511566

Preview

Coordinates	4511566.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-methyl-2-(2',4'-dinitrobenzyl)pyridine
Formula	C12 H11 N3 O4
Calculated formula	C13 H11 N3 O4
SMILES	n1c(c(ccc1)C)Cc1ccc(N(=O)=O)cc1N(=O)=O
Title of publication	Reversible Thermal Gating of the Photochromic Properties of 3-Methyl-2-(2‘,4‘-dinitrobenzyl)pyridine in a Single Crystal
Authors of publication	Naumov, Panče; Sakurai, Kenji
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1699
a	11.386 ± 0.0007 Å
b	15.422 ± 0.001 Å
c	7.658 ± 0.0005 Å
α	90°
β	106.188 ± 0.002°
γ	90°
Cell volume	1291.39 ± 0.14 Å³
Cell temperature	319.7 ± 0.2 K
Ambient diffraction temperature	320 ± 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	0.0841
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511566.cif
119747	2014-07-08	cif/ Adding structures of 4511566 via cif-deposit CGI script.	4511566.cif