Crystallography Open Database

Information card for entry 7214117

Preview

Coordinates	7214117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H21 N O3
Calculated formula	C9 H21 N O3
SMILES	CCCC[NH2+]CCCC.C(=O)(O)[O-]
Title of publication	Design and evaluation of switchable-hydrophilicity solvents
Authors of publication	Vanderveen, Jesse R.; Durelle, Jeremy; Jessop, Philip G.
Journal of publication	Green Chemistry
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1187
a	14.5983 ± 0.0015 Å
b	20.935 ± 0.002 Å
c	8.5228 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2604.7 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7214117.cif
180472	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41.	7214117.cif
105577	2014-03-12	cif/ Adding structures of 7214117 via cif-deposit CGI script.	7214117.cif