Crystallography Open Database

Information card for entry 2240604

Preview

Coordinates	2240604.cif
Original IUCr paper	HTML

Structure parameters

Common name	Diisopropylaminium dichloroacetate
Chemical name	Bis(propan-2-yl)azanium 2,2-dichloroacetate
Formula	C8 H17 Cl2 N O2
Calculated formula	C8 H17 Cl2 N O2
SMILES	ClC(Cl)C(=O)[O-].[NH2+](C(C)C)C(C)C
Title of publication	Crystal structure of diisopropylaminium dichloroacetate
Authors of publication	Sun, Wei; Shan, Guangzhi
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	o361
a	10.0272 ± 0.0002 Å
b	9.04914 ± 0.00017 Å
c	13.6496 ± 0.0003 Å
α	90°
β	106.433 ± 0.002°
γ	90°
Cell volume	1187.94 ± 0.04 Å³
Cell temperature	119.95 ± 0.1 K
Ambient diffraction temperature	119.95 ± 0.1 K
Number of distinct elements	5
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	0.0428
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
136396 (current)	2015-05-13	cif/ Adding structures of 2240604 via cif-deposit CGI script.	2240604.cif