Crystallography Open Database

Information card for entry 1513054

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Structure parameters

Common name	4-(2-chloroethyl)morpholinium hydrochloride
Formula	C6 H13 Cl2 N O
Calculated formula	C6 H13 Cl2 N O
SMILES	[Cl-].ClCC[NH+]1CCOCC1
Title of publication	Factors stabilizing the gas-phase ionic species of crystals of organic salts Experimental and theoretical study
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Journal of Molecular Structure
Year of publication	2013
Journal volume	1036
Pages of publication	226
a	7.022 ± 0.002 Å
b	8.236 ± 0.002 Å
c	8.684 ± 0.002 Å
α	63.397 ± 0.009°
β	85.326 ± 0.009°
γ	85.478 ± 0.009°
Cell volume	447.1 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.269
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513054.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513054.cif
91877	2013-12-18	cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513054.cif
91391	2013-12-13	cif/ Adding structures of 1513054 via cif-deposit CGI script.	1513054.cif