Crystallography Open Database

Information card for entry 1516795

Preview

Coordinates	1516795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 I2 N3 O6
Calculated formula	C15 H13 I2 N3 O6
SMILES	Ic1c2C(=O)NC(=O)c2c(I)c2c1C(=O)NC2=O.O=C1CCCN1C.O
Title of publication	Two-point halogen bonding between 3,6-dihalopyromellitic diimides
Authors of publication	Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	11
Pages of publication	4242
a	7.2221 ± 0.0005 Å
b	9.4868 ± 0.0007 Å
c	13.2822 ± 0.0009 Å
α	93.245 ± 0.003°
β	102.205 ± 0.003°
γ	99.769 ± 0.003°
Cell volume	872.51 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0436
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1516795.cif
124666	2014-10-06	cif/ Updating files of 1516792, 1516793, 1516794, 1516795, 1516796, 1516797 Original log message: Adding full bibliography for 1516792--1516797.cif.	1516795.cif
118919	2014-07-03	cif/ Adding structures of 1516792, 1516793, 1516794, 1516795, 1516796, 1516797 via cif-deposit CGI script.	1516795.cif