Crystallography Open Database

Information card for entry 4506534

Preview

Coordinates	4506534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H13 Cl3 I2 N2
Calculated formula	C7 H13 Cl3 I2 N2
Title of publication	Halogen Bonding-Based “Catch and Release”: Reversible Solid-State Entrapment of Elemental Iodine with Monoalkylated DABCO Salts
Authors of publication	Peuronen, Anssi; Valkonen, Arto; Kortelainen, Minna; Rissanen, Kari; Lahtinen, Manu
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	4157
a	10.5581 ± 0.0003 Å
b	8.8016 ± 0.0002 Å
c	15.1947 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1412.02 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0367
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0463
Weighted residual factors for all reflections included in the refinement	0.0488
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179601 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65.	4506534.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506534.cif
66209	2012-09-09	cif/ Adding structures of 4506529, 4506530, 4506531, 4506532, 4506533, 4506534, 4506535, 4506536, 4506537, 4506538, 4506539, 4506540, 4506541, 4506542 via cif-deposit CGI script.	4506534.cif