Crystallography Open Database

Information card for entry 7214420

Preview

Coordinates	7214420.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	propylamine
Formula	C3 H9 N
Calculated formula	C3 H9 N
SMILES	NCCC
Title of publication	Competition between hydrogen bonding and dispersion interactions in the crystal structures of the primary amines
Authors of publication	Maloney, Andrew G. P.; Wood, Peter A.; Parsons, Simon
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	3867
a	23.287 ± 0.0013 Å
b	6.2354 ± 0.0004 Å
c	5.9794 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	868.23 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for all reflections	0.1494
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	0.9898
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7214420.cif
109533	2014-04-16	cif/ Adding structures of 7214418, 7214419, 7214420, 7214421, 7214422, 7214423, 7214424, 7214425, 7214426, 7214427 via cif-deposit CGI script.	7214420.cif