Crystallography Open Database

Information card for entry 7214421

Preview

Coordinates	7214421.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Butylamine
Formula	C4 H11 N
Calculated formula	C4 H11 N
SMILES	NCCCC
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	26.7852 ± 0.0008 Å
b	6.8166 ± 0.0002 Å
c	5.6703 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1035.31 ± 0.06 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	0.0562
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for all reflections	0.1423
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	7214421.cif
109533	2014-04-16	cif/ Adding structures of 7214418, 7214419, 7214420, 7214421, 7214422, 7214423, 7214424, 7214425, 7214426, 7214427 via cif-deposit CGI script.	7214421.cif