Crystallography Open Database

Information card for entry 1513056

Preview

Coordinates	1513056.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-(3-chlorpropyl)piperidinium chloride
Formula	C7 H3 Cl2 N
Calculated formula	C7 H3 Cl2 N
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	7.1481 ± 0.0016 Å
b	8.076 ± 0.002 Å
c	18.627 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1075.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0936
Weighted residual factors for significantly intense reflections	0.3033
Weighted residual factors for all reflections included in the refinement	0.3182
Goodness-of-fit parameter for all reflections included in the refinement	1.481
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513056.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.	1513056.cif
91393	2013-12-13	cif/ Adding structures of 1513056 via cif-deposit CGI script.	1513056.cif