Crystallography Open Database

Information card for entry 4512123

Preview

Coordinates	4512123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 Br2 F4 I2 N
Calculated formula	C13 H17 Br2 F4 I2 N
SMILES	c1(c(c(c(c(c1F)F)F)I)F)I.C([N+](CC)(CC)CC)Br.[Br-]
Title of publication	Isostructural Co-crystals Derived from Molecules with Different Supramolecular Topologies
Authors of publication	Pfrunder, Michael C.; Micallef, Aaron S.; Rintoul, Llewellyn; Arnold, Dennis P.; Davy, Karl J. P.; McMurtrie, John
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	6041
a	7.36183 ± 0.00018 Å
b	23.1141 ± 0.0005 Å
c	11.7718 ± 0.0003 Å
α	90°
β	107.919 ± 0.003°
γ	90°
Cell volume	1905.95 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.03
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179668 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512123.cif
126846	2014-11-11	cif/ Updating files of 4512121, 4512122, 4512123, 4512124, 4512125 Original log message: Adding full bibliography for 4512121--4512125.cif.	4512123.cif
125209	2014-10-10	cif/ Adding structures of 4512123 via cif-deposit CGI script.	4512123.cif