Crystallography Open Database

Information card for entry 4502386

Preview

Coordinates	4502386.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(R)-1-(p-fluorophenyl)ethylammonium_(Rp)-O-ethyl(p-chlorophenyl)phosphonothioate
Formula	C16 H20 Cl F N O2 P S
Calculated formula	C16 H20 Cl F N O2 P S
SMILES	Clc1ccc([P@]([O-])(=S)OCC)cc1.Fc1ccc([C@H]([NH3+])C)cc1
Title of publication	Halogen-Bonding Interaction Stabilizing Cluster-type Diastereomeric Salt Crystals
Authors of publication	Kobayashi, Yuka; Maeda, Jin; Ando, Tetsuo; Saigo, Kazuhiko
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	2
Pages of publication	685
a	22.3 ± 0.03 Å
b	7.399 ± 0.01 Å
c	11.91 ± 0.02 Å
α	90°
β	108.738 ± 0.006°
γ	90°
Cell volume	1861 ± 5 Å³
Cell temperature	103.1 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.309
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4502386.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502386.cif
36377	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502386 via cif-deposit CGI script.	4502386.cif