Crystallography Open Database

Information card for entry 2244182

Preview

Structure parameters

Chemical name	<i>N</i>-methyl-<i>N</i>'-(Pyridin-2-yl)benzene-1,2-diamine
Formula	C12 H13 N3
Calculated formula	C12 H13 N3
SMILES	N(c1ncccc1)c1ccccc1NC
Title of publication	Intermolecular hydrogen bonding in <i>N</i>-methyl-<i>N</i>'-(pyridin-2-yl)benzene-1,2-diamine
Authors of publication	Collis, Gavin; Bilyk, Alex; Kazanori, Ueno; Forsyth, Craig M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	10
a	13.4639 ± 0.0002 Å
b	7.8555 ± 0.0001 Å
c	20.1288 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2128.94 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
278237 (current)	2022-09-28	cif/ hkl/ Adding structures of 2244182 via cif-deposit CGI script.	2244182.cif 2244182.hkl